[gmx-users] editing velocities in tprs
gmx3 at hotmail.com
Wed Jul 6 09:54:13 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: [gmx-users] editing velocities in tprs
>Date: Tue, 5 Jul 2005 15:00:46 -0700
> I am trying to take some tprs that I have created and create new one's
>with all the velocities inverted. Does anyone know how to edit the
>information in tprs? Or how to take the output from gmsdump and turn that
>into a run input file?
I guess the easiest thing is editing grompp to reverse the velocities.
But why do you want to do this?
If it is for reversibility test of the leap-frog integrator
you also have to take the velocities of the next step,
as the velocitities are stored at half steps.
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