[gmx-users] Extending NPT run

[Xu Dong Huang]

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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