[gmx-users] Restarting simulation -s. files?

[Justin Lemkul]

On 9/28/13 2:52 PM, Xu Dong Huang wrote:
> Justin,
>
> I see. Is there a way to *stitch* the two files together so I can continue onto a NPT run?
>

Appending is the default behavior of mdrun, if invoked properly and the files 
haven't been messed with.  If not, trjcat appends trajectories and eneconv 
appends energy files.

-Justin

> On Sep 28, 2013, at 2:49 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>>
>>
>> On 9/28/13 2:46 PM, Xu Dong Huang wrote:
>>> Hello gromacs users,
>>>
>>> I restarted my run due to power failure using mdrun -v -s ****.tpr -cpi ****.cpt, but the output files generating -s.gro , -s.tpr -s.xtc, how do I make it so it continues to update the original .xtc and .tpr files?
>>>
>>
>> If you're getting files named -s.* as output, then what you typed above was not your command.  Always copy and paste.
>>
>> Likely, your mdrun line was mdrun -deffnm -s ..., in which case, the .tpr file name is simply ignored and the file name prefix was set as "-s," as your output would indicate.
>>
>> -Justin
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> Postdoctoral Fellow
>>
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 601
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>>
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>>
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

==================================================