[gmx-users] append simulation

[Justin Lemkul]

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

-- 
==================================================

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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