[gmx-users] .mdp file

Kukol, Andreas a.kukol at herts.ac.uk
Mon Nov 10 14:27:05 CET 2008

You have to modify the input .mdp and run grompp again. The mdout.mdp is for information only.


> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Andrea Muntean
> Sent: 10 November 2008 12:42
> To: Gromacs Users' List
> Subject: [gmx-users] .mdp file
> 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
> question:
> 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,
> Andrea
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