Plugin on the Commandline

Before attempting to use the features here, you need to have completed the steps in Installation and started the verdi daemon as described in Start/Stop AiiDA.

With our plugin, we are aiming for as simple a transition to using these tools as is possible, so the design philosophy we have chosen is to attempt to mimmick as much as is possible the functionality of native gromacs CLI tools. We currently support the following set of commandline tools and their full feature set. We also have implemented a genericMD CLI interface to provide support for features that we currently do not have, or newly released in the gromacs application.

It is through this powerful interface that you will be able to build powerful workflows or use data provenance capturing tools in this plugin in your existing ways of working without cultural change in the way that you work!

The following utilities are available and have the following features.

gmx_editconf

Our plugin introduces a new CLI program utility that supports all of the commandline functionality of the original editconf executable listed here

If the original command is used like this:

gmx editconf -f 1AKI_forcefield.gro -center 0 -d 1.0 -bt cubic -o 1AKI_newbox.gro

Then in our plugin, you would use it like this:

gmx_editconf -f 1AKI_forcefield.gro -center 0 -d 1.0 -bt cubic -o 1AKI_newbox.gro

This utility has extra functionality, such as if you run the command with –help then it will print out comprehensive documentation for usage. There are also two commandline flags for controlling AiiDA parameters that are not native to gromacs. These are:

• --code

  • This allows you to specify different gromacs installs, either local or remote or different versions

• --description

  • This allows you to specify a short description of the command operation for metadata, you should provide this in quotes on the commandline.

An example specifying gromacs on the local PC is below:

gmx_editconf --code gmx@localhost -f 1AKI_forcefield.gro -center 0 -d 1.0 -bt cubic -o 1AKI_newbox.gro

gmx_genion

Our plugin introduces a new CLI program utility that supports all of the commandline functionality of the original editconf executable listed here

If the original command is used like this:

gmx genion -s 1AKI_ions.tpr -p 1AKI_topology.top -pname NA -nname CL -neutral true -o 1AKI_solvated_ions.gro

Then in our plugin, you would use it like this:

gmx_genion -s 1AKI_ions.tpr -p 1AKI_topology.top -pname NA -nname CL -neutral true -o 1AKI_solvated_ions.gro

This utility has extra functionality, such as if you run the command with –help then it will print out comprehensive documentation for usage. There are also two commandline flags for controlling AiiDA parameters that are not native to gromacs. These are:

• --code

  • This allows you to specify different gromacs installs, either local or remote or different versions

• --description

  • This allows you to specify a short description of the command operation for metadata, you should provide this in quotes on the commandline.

An example specifying gromacs on the local PC is below:

gmx_genion --code gmx@localhost -s 1AKI_ions.tpr -p 1AKI_topology.top -pname NA -nname CL -neutral true -o 1AKI_solvated_ions.gro

gmx_grompp

Our plugin introduces a new CLI program utility that supports all of the commandline functionality of the original editconf executable listed here

If the original command is used like this:

gmx grompp -f ions.mdp -c 1AKI_solvated.gro -p 1AKI_topology.top -o 1AKI_ions.tpr

Then in our plugin, you would use it like this:

gmx_grompp -f ions.mdp -c 1AKI_solvated.gro -p 1AKI_topology.top -o 1AKI_ions.tpr

This utility has extra functionality, such as if you run the command with –help then it will print out comprehensive documentation for usage. There are also two commandline flags for controlling AiiDA parameters that are not native to gromacs. These are:

• --code

  • This allows you to specify different gromacs installs, either local or remote or different versions

• --description

  • This allows you to specify a short description of the command operation for metadata, you should provide this in quotes on the commandline.

An example specifying gromacs on the local PC is below:

gmx_grompp --code gmx@localhost -f ions.mdp -c 1AKI_solvated.gro -p 1AKI_topology.top -o 1AKI_ions.tpr

gmx_mdrun

Our plugin introduces a new CLI program utility that supports all of the commandline functionality of the original editconf executable listed here

If the original command is used like this:

gmx mdrun -s 1AKI_em.tpr -c 1AKI_minimised.gro -e 1AKI_minimised.edr -g 1AKI_minimised.log -o 1AKI_minimised.trr

Then in our plugin, you would use it like this:

gmx_mdrun -s 1AKI_em.tpr -c 1AKI_minimised.gro -e 1AKI_minimised.edr -g 1AKI_minimised.log -o 1AKI_minimised.trr

This utility has extra functionality, such as if you run the command with –help then it will print out comprehensive documentation for usage. There are also two commandline flags for controlling AiiDA parameters that are not native to gromacs. These are:

• --code

  • This allows you to specify different gromacs installs, either local or remote or different versions

• --description

  • This allows you to specify a short description of the command operation for metadata, you should provide this in quotes on the commandline.

An example specifying gromacs on the local PC is below:

gmx_mdrun --code gmx@localhost -s 1AKI_em.tpr -c 1AKI_minimised.gro -e 1AKI_minimised.edr -g 1AKI_minimised.log -o 1AKI_minimised.trr

gmx_pdb2gmx

Our plugin introduces a new CLI program utility that supports all of the commandline functionality of the original editconf executable listed here

If the original command is used like this:

gmx pdb2gmx -f 1AKI_clean.pdb -ff oplsaa -water spce -o 1AKI_forcefield.gro -p 1AKI_topology.top -i 1AKI_restraints.itp

Then in our plugin, you would use it like this:

gmx_pdb2gmx -f 1AKI_clean.pdb -ff oplsaa -water spce -o 1AKI_forcefield.gro -p 1AKI_topology.top -i 1AKI_restraints.itp

This utility has extra functionality, such as if you run the command with –help then it will print out comprehensive documentation for usage. There are also two commandline flags for controlling AiiDA parameters that are not native to gromacs. These are:

• --code

  • This allows you to specify different gromacs installs, either local or remote or different versions

• --description

  • This allows you to specify a short description of the command operation for metadata, you should provide this in quotes on the commandline.

An example specifying gromacs on the local PC is below:

gmx_pdb2gmx --code gmx@localhost -f 1AKI_clean.pdb -ff oplsaa -water spce -o 1AKI_forcefield.gro -p 1AKI_topology.top -i 1AKI_restraints.itp

gmx_solvate

Our plugin introduces a new CLI program utility that supports all of the commandline functionality of the original editconf executable listed here

If the original command is used like this:

gmx solvate -cp 1AKI_newbox.gro -cs spc216.gro -p 1AKI_topology.top -o 1AKI_solvated.gro

Then in our plugin, you would use it like this:

gmx_solvate -cp 1AKI_newbox.gro -cs spc216.gro -p 1AKI_topology.top -o 1AKI_solvated.gro

This utility has extra functionality, such as if you run the command with –help then it will print out comprehensive documentation for usage. There are also two commandline flags for controlling AiiDA parameters that are not native to gromacs. These are:

• --code

  • This allows you to specify different gromacs installs, either local or remote or different versions

• --description

  • This allows you to specify a short description of the command operation for metadata, you should provide this in quotes on the commandline.

An example specifying gromacs on the local PC is below:

gmx_solvate --code gmx@localhost -cp 1AKI_newbox.gro -cs spc216.gro -p 1AKI_topology.top -o 1AKI_solvated.gro