[gmx-users] editing velocities in tprs
gmx3 at hotmail.com
Wed Jul 6 18:27:32 CEST 2005
>From: "Alex Robertson" <alexrson at stanford.edu>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] editing velocities in tprs
>Date: Wed, 6 Jul 2005 09:08:17 -0700
>how do you grompp velocities? Would I put have to extract them into a gro
>and then grompp that?
>I don't think that which time step I take the velocities from matters
>because it's only a femtosecond difference and I'm not trying to test
Maybe my mail was bit unclear.
I meant editing the grompp code (src/kernel/grompp.c)
Another option would be to let editconf write a g96 file
from your tpr file and write a script to invert the velocities
in theg96 file (I am not sure if g96 is completely fixed format).
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