[gmx-users] Dividing an MD run

[João Henriques]

Hmmm, that's odd. I don't see why though. Maybe Justin or any other gromacs
guru can help you spot the problem.

P.S.: What did the std out from tpbconv say?

/J

On Fri, Mar 4, 2016 at 4:46 PM, Guillem Prats Ejarque <
Guillem.Prats.Ejarque at uab.cat> wrote:

> Actually, I'm using GROMACS 4.5.5, so, it is ok for me. I generated the
> new tpr file with 20 ns
>
> tpbconv -s md_8ns.tpr -until 20000 -o md_12ns.tpr
>
> and I ran it since the last md checkpoint:
>
> mdrun -nt 8 -s md_12ns.tpr -cpi md_8ns.cpt -v
>
> But, it runs 20 ns from 0, not 12 ns from 8, as it should do. What am I
> doing wrong?
>
>
> On 3/4/16 8:32 AM, Jo?o Henriques wrote:
> > tpbconv is the answer for an extension. Choose between -extend or -until,
> > it's up to you. I like -until, because I'm too lazy to do subtractions :)
> >
> > http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
> >
>
> Correct, though that page is a bit out of date, as tpbconv has been renamed
> convert-tpr.
>
> -Justin
>
> --
> ==================================================
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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