Mdp guidelines

User discussions
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1

GROMACS version: 2021.4-Ubuntu-2021.4-2
GROMACS modification: No

Hi,

I am new to molecular dynamics simulation and I am making use of Gromacs to investigate the stability of a prion protein. I am making use of the Charmm36m force fields but am unsure of the parameters in the mdp file. Is there a sort of guideline as to the mdp file and the parameters one should select, I understand it is specific to force fields.

2

For information about the force field specific parameters have a look at https://manual.gromacs.org/current/user-guide/force-fields.html. Some more general information can also be found in the user guide https://manual.gromacs.org/current/user-guide/index.html.