[gmx-users] Extending NPT run

[Justin Lemkul]

On 1/27/13 9:56 PM, Xu Dong Huang wrote:
> If I don't specify -extend (time)  , will it automatically use the time step defined in the .tpr i'm using?

Runs can be extended with -extend, -until, or with -nsteps.  If you don't apply 
any of those, then yes, the number of steps in the .tpr file is maintained.

> Or should I just define the time anyway ?
>

If you don't, your run won't do anything.

-Justin

> Thanks
> Xu Dong Huang
> Chemical & Biochemical Engineering
> Rutgers School of Engineering
> xudongh at eden.rutgers.edu
>
> On Jan 27, 2013, at 9:54 PM, Xu Dong Huang <xudongh at eden.rutgers.edu> wrote:
>
>> Thank you. I was just reading that as well, but didn't realize it could also be used to extend. I thought it was just runs that terminated early.
>>
>> Thanks
>> Xu Dong Huang
>> Chemical & Biochemical Engineering
>> Rutgers School of Engineering
>> xudongh at eden.rutgers.edu
>>
>> On Jan 27, 2013, at 9:51 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>
>>>
>>>
>>> On 1/27/13 9:49 PM, Xu Dong Huang wrote:
>>>> Dear advanced users,
>>>>
>>>> I'm trying determine the procedure for extending NPT run (i.e I realized the NPT run I did wasn't long enough, so I wish to run it for another million steps. ) what should I do to set up the run again continuing with the previous data?
>>>>
>>>
>>> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
>>>
>>> -Justin
>>>
>>> --
>>> ========================================
>>>
>>> Justin A. Lemkul, Ph.D.
>>> Research Scientist
>>> 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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-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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