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

[Guanglei Cui]

gmxdump -om writes out a mdp file based on the tpr, but that is not read by
grompp. I tried to change or comment out mdp options that are not
recognized by grompp. It is attached here. The simulation soon crashes with
LINCS errors after 25 steps, while the original tpr runs properly. I'm not
sure what's missing here.


On Tue, Sep 17, 2013 at 6:12 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> No. Theoretically useful, but not implemented.
>
> Mark
>
> On Tue, Sep 17, 2013 at 4:45 PM, Guanglei Cui
> <amber.mail.archive at gmail.com> wrote:
> > 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
> > --
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-- 
Guanglei Cui