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

[Xu Dong Huang]

I see,

Thank you for the information Justin. 

On Sep 28, 2013, at 2:57 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

> 
> 
> 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
> 
> ==================================================
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