[gmx-users] .mdp file

Andrea Muntean andreamuntean at gmail.com
Mon Nov 10 13:41:54 CET 2008

Hello there,

I have a practical question regarding the mdp file, regardless the
system to simulate. Before I would run a md simulation, usually we
have to run grompp in order to preprocess the system. So I obtain,
among other files, the mdout.mdp, based on the input mdp file. My

If I want to run another simulation, with the same input, only with
small changes in the mdp file (like number of steps or so), do I have
to each time modify the input .mdp and run grompp, or is it enough if
I modify mdout.mdp?

Best regards,

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