[gmx-users] modify nsteps in an existing tpr file
mark.j.abraham at gmail.com
Tue Sep 17 21:20:32 CEST 2013
mdrun -nsteps in 4.6 overrides the number of steps in the .tpr
On Tue, Sep 17, 2013 at 8:55 PM, Guanglei Cui
<amber.mail.archive at gmail.com> wrote:
> Dear GMX users,
> I'm new to Gromacs. So apologies if this question is too simple.
> I downloaded top/tpr files from the supplementary material of a published
> paper. The nsteps set in the tpr file is 100ns. I wish to do a small test
> run. Is there any way I can modify that? I've tried to create a mdp file
> that best matches the parameters found through gmxdump, but it gives me a
> lot of LINCS error. I can upload the mdp file and gmxdump file if you are
> kind to help. Thanks in advance.
> Best regards,
> Guanglei Cui
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