[gmx-users] append simulation

Justin Lemkul jalemkul at vt.edu
Tue May 5 02:16:23 CEST 2015



On 5/4/15 7:54 PM, Nilesh Dhumal wrote:
>>
>>
>> On 5/4/15 6:08 PM, Nilesh Dhumal wrote:
>>> Hello Gromacs Users,
>>>
>>> I have finished 30ns simulation and I want to run 30ns more.
>>> If I use append yes, will it append to existing trajectory file.
>>> Will I get the final 60 ns trajectory.
>>>
>>
>> Well, that's the exact purpose of the -append option does, so yes.
>>
>> -Justin
>>
>
> I checked md.log file by tail md.log and step number were from 1 instead
> of 30000001.
>

If the .tpr is properly set up to do an extension, then -append works.  I 
assumed that you had done that correctly.  Follow 
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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