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

[Mark Abraham]

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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