In GROMACS, "gmx dipoles" calculates fluctuations of the total dipole for a simulation system.
I would like to run a calculation in GROMACS to check results from another code. However, I don't know how to use GROMACS.
I would like someone to set up an ab initio simulation that I can run in GROMACS that uses the module "gmx dipoles" and tell me the basics of how to run it. I would like to run the calculation in the NVT and NPT ensembles. I can provide the input atomic configuration and all other simulation details (like the functional to use, etc).
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Hi i've worked on such similar project where i used the GROMACS package to run a simulation for the dynamics of a protein molecule. I can fix up the project for you but i will need more info.