[gmx-users] modify nsteps in an existing tpr file

[Guanglei Cui]

Thanks. Is it possible to dump the parameters in the tpr file to a mdp file?


On Tue, Sep 17, 2013 at 3:20 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> mdrun -nsteps in 4.6 overrides the number of steps in the .tpr
>
> Mark
>
> 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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-- 
Guanglei Cui