[gmx-users] Extending MD run

[Itamar Kass]

Thank Justin,

Still I am wondering about the grompp option, 'cause this is what I use 
most. You my also say I am invested in this (in CPU time manner).

Itamar

Justin A. Lemkul wrote:
> Check out:
> 
> http://wiki.gromacs.org/index.php/Doing_Restarts
> 
> I think the tpbconv tool might be of more use in your case.  Choose a frame that
> is present in both your .edr and .trr, and specify this time as your restart
> point with the -time option.
> 
> -Justin
> 
> Quoting Itamar Kass <ikass at uq.edu.au>:
> 
>> Hi all,
>>
>> In gromacs if you want to extend your run you can do something like
>>
>>  > grompp_d -f md.mdp -c MD1.gro -p mol.top -t rom_MD1.trr -e
>> from_MD1.edr -o for_MD2.tpr
>>
>> Now my question is, what happen if the trr file ends at 400ps and the
>> edr file ends at 399ps? Will it use the trr alone and forget about the
>> edr file?
>>
>> And another one, what it gets from the edr file? After all, the
>> information it needs is position and velocities from the trr file.
>>
>> Best,
>> Itamar
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> 
> 
> 
> ========================================
> 
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul at vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
> 
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