[gmx-users] Continuation of the gromacs job using gmx convert-tpr

[Own 12121325]

thanks Justin for the suggestions!

but generally this antiquated approach produces correct thermodynamical
ensembles (since I do not call grompp again), doesn't it?  Following this
method the last snapshot from the trajectory will be taken to continue job,
right ?

2018-06-15 14:22 GMT+02:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 6/14/18 4:01 AM, Own 12121325 wrote:
>
>> Hello,
>>
>> I wonder to know if it's necessary to provide edr file for the completed
>> part of the simulation in order to continue the md job assuming that I
>> provide the trajectory (with coordinates and velocities) using
>> gmx convert-tpr.
>>
>> Does the ensembles produced by mdrun will be the same following these two
>> methods of the continuation:
>>
>> gmx convert-tpr -s prev.tpr -f prev.trr -o next.tpr -extend 1000
>> gmx mdrun -v -deffnm next
>>
>> compared to
>>
>> gmx convert-tpr -s prev.tpr -f prev.trr *-e prev.edr* -o next.tpr -extend
>> 1000
>> gmx mdrun -v -deffnm next
>>
>
> You don't use either .trr or .edr files. Just generate the new .tpr file
> with however much more time you want and pick up from the exact time point
> you were with mdrun -cpi prev.cpt. Use of .trr and .edr files to extend
> simulations is an antiquated approach.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
>
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