aiida-gromacs

A plugin for using GROMACS with AiiDA for molecular dymanics simulations.

status stable

AiiDA >=2.6.1,<=2.6.3

General information

Install pip install aiida-gromacs

Source code https://github.com/CCPBioSim/aiida-gromacs

Documentation https://aiida-gromacs.readthedocs.io/

Contact James Gebbie-Rayet <james.gebbie@stfc.ac.uk>Jas Kalayan <jas.kalayan@stfc.ac.uk>

Python import import aiida_gromacs

Latest version 2.2.1

Released 2026-03-02

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Plugins provided

Calculations 8 Parsers 8 Data 8 Workflows 1 Console scripts 9 Other 1

Entry points

CalcJobs and calculation functions aiida.calculations

gromacs.editconf

AiiDA calculation plugin wrapping the 'gmx editconf' executable. AiiDA plugin wrapper for adding a simulation box to structure file.

Input	Required	Valid types	Description
`grofile`	true	`SinglefileData`	Input structure file.
`parameters`	true	`EditconfParameters`	Command line parameters for gmx editconf.
`bf_file`	false	`SinglefileData, NoneType`	Generic data file.
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`n_file`	false	`SinglefileData, NoneType`	Index file.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.

Output	Required	Valid types	Description
`grofile`	true	`SinglefileData`	Output file containing simulation box.
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`stdout`	true	`SinglefileData`	stdout
`mead_file`	false	`SinglefileData`	Coordination file for MEAD
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.

gromacs.genericMD

AiiDA calculation plugin wrapping an executable with user defined input and output files.

Input	Required	Valid types	Description
`code`	true	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`input_files`	false	`SinglefileData`	Dictionary of input files.
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`output_files`	false	`List, NoneType`	List of output file names.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.

Output	Required	Valid types	Description
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.
301	Specified output file not produced by command.

gromacs.genion

AiiDA calculation plugin wrapping the 'gmx genion' executable. AiiDA plugin wrapper for converting PDB files to GRO files.

Input	Required	Valid types	Description
`parameters`	true	`GenionParameters`	Command line parameters for gmx genion
`topfile`	true	`SinglefileData`	Input topology file.
`tprfile`	true	`SinglefileData`	Input tpr file.
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`instructions_file`	false	`SinglefileData, NoneType`	Instructions for generating index file
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`n_file`	false	`SinglefileData, NoneType`	Index file.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.

Output	Required	Valid types	Description
`grofile`	true	`SinglefileData`	Output gro file with ions added.
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`stdout`	true	`SinglefileData`	stdout
`topfile`	true	`SinglefileData`	Output topology with ions added.
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.

gromacs.grompp

AiiDA calculation plugin wrapping the 'gmx grompp' executable. AiiDA plugin wrapper for converting PDB files to GRO files.

Input	Required	Valid types	Description
`grofile`	true	`SinglefileData`	Input structure
`mdpfile`	true	`SinglefileData`	grompp run file.
`parameters`	true	`GromppParameters`	Command line parameters for gmx grompp
`topfile`	true	`SinglefileData`	Input topology
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`e_file`	false	`SinglefileData, NoneType`	Energy file
`itp_dirs`	false	`FolderData`	Forcefield descriptions
`itp_files`	false	`SinglefileData`	Restraint files
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`n_file`	false	`SinglefileData, NoneType`	Index file
`qmi_file`	false	`SinglefileData, NoneType`	QM input file
`r_file`	false	`SinglefileData, NoneType`	Structure file
`rb_file`	false	`SinglefileData, NoneType`	Structure file
`ref_file`	false	`SinglefileData, NoneType`	Full precision trajectory file
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
`t_file`	false	`SinglefileData, NoneType`	Full precision trajectory file

Output	Required	Valid types	Description
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`stdout`	true	`SinglefileData`	stdout
`tprfile`	true	`SinglefileData`	Output gro file ready for adding ions.
`imd_file`	false	`SinglefileData`	Coordinate file in Gromos-87 format
`po_file`	false	`SinglefileData`	grompp input file with MD parameters
`pp_file`	false	`SinglefileData`	Topology file
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.

gromacs.make_ndx

AiiDA calculation plugin wrapping the 'gmx make_ndx' executable. AiiDA plugin wrapper for converting PDB files to GRO files.

Input	Required	Valid types	Description
`parameters`	true	`Make_ndxParameters`	Command line parameters for gmx make_ndx
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`grofile`	false	`SinglefileData, NoneType`	Structure file: gro g96 pdb brk ent esp tpr
`instructions_file`	false	`SinglefileData, NoneType`	Instructions for generating index file
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`n_file`	false	`SinglefileData, NoneType`	Index file
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.

Output	Required	Valid types	Description
`n_file_out`	true	`SinglefileData`	Index file
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`stdout`	true	`SinglefileData`	stdout
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.

gromacs.mdrun

AiiDA calculation plugin wrapping the 'gmx mdrun' executable. AiiDA plugin wrapper for converting PDB files to GRO files.

Input	Required	Valid types	Description
`parameters`	true	`MdrunParameters`	Command line parameters for gmx mdrun
`tprfile`	true	`SinglefileData`	Input structure.
`awh_file`	false	`SinglefileData, NoneType`	xvgr/xmgr file
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`cpi_file`	false	`SinglefileData, NoneType`	Checkpoint file
`ei_file`	false	`SinglefileData, NoneType`	ED sampling input
`membed_file`	false	`SinglefileData, NoneType`	Generic data file
`metadata`	false
`mn_file`	false	`SinglefileData, NoneType`	Index file
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`mp_file`	false	`SinglefileData, NoneType`	Topology file
`multidir_file`	false	`SinglefileData, NoneType`	Run directory
`plumed_dirs`	false	`FolderData`	path to directory where inputs referenced in plumed input file are
`plumed_file`	false	`SinglefileData, NoneType`	Plumed file
`plumed_inpfiles`	false	`SinglefileData`	inputs referenced in plumed input file
`plumed_outfiles`	false	`List, NoneType`	List of plumed output file names.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
`rerun_file`	false	`SinglefileData, NoneType`	Trajectory: xtc trr cpt gro g96 pdb tng
`table_file`	false	`SinglefileData, NoneType`	xvgr/xmgr file
`tableb_file`	false	`SinglefileData, NoneType`	xvgr/xmgr file
`tablep_file`	false	`SinglefileData, NoneType`	xvgr/xmgr file

Output	Required	Valid types	Description
`enfile`	true	`SinglefileData`	Output energy file.
`grofile`	true	`SinglefileData`	Output structure file.
`logfile`	true	`SinglefileData`	Output log file.
`logfile_metadata`	true	`Dict`	metadata extracted from gromacs logfile
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`stdout`	true	`SinglefileData`	stdout
`trrfile`	true	`SinglefileData`	Output trajectory.
`cpo_file`	false	`SinglefileData`	Checkpoint file.
`dhdl_file`	false	`SinglefileData`	xvgr/xmgr file
`eo_file`	false	`SinglefileData`	xvgr/xmgr file
`field_file`	false	`SinglefileData`	xvgr/xmgr file
`if_file`	false	`SinglefileData`	xvgr/xmgr file
`mtx_file`	false	`SinglefileData`	Hessian Matrix
`pf_file`	false	`SinglefileData`	xvgr/xmgr file
`px_file`	false	`SinglefileData`	xvgr/xmgr file
`ra_file`	false	`SinglefileData`	Log file
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`ro_file`	false	`SinglefileData`	xvgr/xmgr file
`rs_file`	false	`SinglefileData`	Log file
`rt_file`	false	`SinglefileData`	Log file
`swap_file`	false	`SinglefileData`	xvgr/xmgr file
`tpi_file`	false	`SinglefileData`	xvgr/xmgr file
`tpid_file`	false	`SinglefileData`	xvgr/xmgr file
`x_file`	false	`SinglefileData`	Compressed trajectory (tng format or portable xdr format)

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.

gromacs.pdb2gmx

AiiDA calculation plugin wrapping the 'gmx pdb2gmx' executable. AiiDA plugin wrapper for converting PDB files to GRO files.

Input	Required	Valid types	Description
`parameters`	true	`Pdb2gmxParameters`	Command line parameters for gmx pdb2gmx
`pdbfile`	true	`SinglefileData`	Input structure.
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.

Output	Required	Valid types	Description
`grofile`	true	`SinglefileData`	Output forcefield compliant file.
`itpfile`	true	`SinglefileData`	Output forcefield compliant file.
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`stdout`	true	`SinglefileData`	stdout
`topfile`	true	`SinglefileData`	Output forcefield compliant file.
`n_file`	false	`SinglefileData`	Output index file
`q_file`	false	`SinglefileData`	Output Structure file
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.

gromacs.solvate

AiiDA calculation plugin wrapping the 'gmx solvate' executable. AiiDA plugin wrapper for solvating a molecular system.

Input	Required	Valid types	Description
`grofile`	true	`SinglefileData`	Input structure
`parameters`	true	`SolvateParameters`	Command line parameters for gmx solvate.
`topfile`	true	`SinglefileData`	Input topology
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`command`	false	`Str, NoneType`	The command used to execute the job.
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.

Output	Required	Valid types	Description
`grofile`	true	`SinglefileData`	Output solvated gro file.
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`stdout`	true	`SinglefileData`	stdout
`topfile`	true	`SinglefileData`	Output topology file.
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	Calculation did not produce all expected output files.

verdi data commands aiida.cmdline.data

gromacs.provenance
aiida_gromacs.commands.provenance:provenance

Data node types aiida.data

gromacs.editconf
aiida_gromacs.data.editconf:EditconfParameters
gromacs.genion
aiida_gromacs.data.genion:GenionParameters
gromacs.grompp
aiida_gromacs.data.grompp:GromppParameters
gromacs.make_ndx
aiida_gromacs.data.make_ndx:Make_ndxParameters
gromacs.mdrun
aiida_gromacs.data.mdrun:MdrunParameters
gromacs.pdb2gmx
aiida_gromacs.data.pdb2gmx:Pdb2gmxParameters
gromacs.plumed_input
aiida_gromacs.data.plumed_input:PlumedInputData
gromacs.solvate
aiida_gromacs.data.solvate:SolvateParameters

CalcJob parsers aiida.parsers

gromacs.editconf
aiida_gromacs.parsers.editconf:EditconfParser
gromacs.genericMD
aiida_gromacs.parsers.genericMD:GenericParser
gromacs.genion
aiida_gromacs.parsers.genion:GenionParser
gromacs.grompp
aiida_gromacs.parsers.grompp:GromppParser
gromacs.make_ndx
aiida_gromacs.parsers.make_ndx:Make_ndxParser
gromacs.mdrun
aiida_gromacs.parsers.mdrun:MdrunParser
gromacs.pdb2gmx
aiida_gromacs.parsers.pdb2gmx:Pdb2gmxParser
gromacs.solvate
aiida_gromacs.parsers.solvate:SolvateParser

WorkChains and work functions aiida.workflows

gromacs.setup

WorkChain for setting up a gromacs simulation automatically.

Input	Required	Valid types	Description
`editconfparameters`	true	`EditconfParameters`	Command line parameters for gmx editconf
`genionparameters`	true	`GenionParameters`	Command line parameters for gmx genion
`gromppionsparameters`	true	`GromppParameters`	Command line parameters for gmx grompp
`gromppminparameters`	true	`GromppParameters`	Command line parameters for gmx grompp minimisation run
`gromppnptparameters`	true	`GromppParameters`	Command line parameters for gmx grompp npt equilibration run
`gromppnvtparameters`	true	`GromppParameters`	Command line parameters for gmx grompp nvt equilibration run
`gromppprodparameters`	true	`GromppParameters`	Command line parameters for gmx grompp production run
`ionsmdp`	true	`SinglefileData`	MD parameters for adding ions.
`local_code`	true	`Code`
`mdrunparameters`	true	`MdrunParameters`	Command line parameters for gmx mdrun production run
`minimiseparameters`	true	`MdrunParameters`	Command line parameters for gmx mdrun minimisation run
`minmdp`	true	`SinglefileData`	MD parameters for minimisation.
`nptmdp`	true	`SinglefileData`	MD parameters for NPT equilibration.
`nptparameters`	true	`MdrunParameters`	Command line parameters for gmx mdrun npt equilibration run
`nvtmdp`	true	`SinglefileData`	MD parameters for NVT equilibration.
`nvtparameters`	true	`MdrunParameters`	Command line parameters for gmx mdrun nvt equilibration run
`pdb2gmxparameters`	true	`Pdb2gmxParameters`	Command line parameters for gmx pdb2gmx
`pdbfile`	true	`SinglefileData`	Input structure.
`prodmdp`	true	`SinglefileData`	MD parameters for production run.
`solvateparameters`	true	`SolvateParameters`	Command line parameters for gmx solvate
`metadata`	false
`remote_code`	false	`Code, NoneType`

Output	Required	Valid types	Description
`result`	true

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.

Console scripts console_scripts

createarchive
aiida_gromacs.cli.createarchive:cli
genericMD
aiida_gromacs.cli.genericMD:cli
gmx_editconf
aiida_gromacs.cli.editconf:cli
gmx_genion
aiida_gromacs.cli.genion:cli
gmx_grompp
aiida_gromacs.cli.grompp:cli
gmx_make_ndx
aiida_gromacs.cli.make_ndx:cli
gmx_mdrun
aiida_gromacs.cli.mdrun:cli
gmx_pdb2gmx
aiida_gromacs.cli.pdb2gmx:cli
gmx_solvate
aiida_gromacs.cli.solvate:cli