[gmx-users] Question about Extention simulation in REMD

[Justin A. Lemkul]

Qin Qiao wrote:
> Dear Sir or Madam,
> 
> I wonder how to continue a REMD running using .cpt file in Gromacs 
> 4.5.1. Since I ran a REMD of 56 replicas, there are one cpt file for 
> each replica.. I couldn't do it by
> 
> tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
> 
> mdrun -s next.tpr -cpi previous.cpt
> 
> 
> I guess it's not for an iterative line in the answer in 
> http://www.mail-archive.com/gmx-users@gromacs.org/msg33566.html, since 
> the mdrun should run simultaneously.
> 

The iterative approach Mark describes in that post is for the tpbconv step. 
Simply extend all of your .tpr files to generate new ones (iterate over all your 
.tpr files), then proceed with mdrun as you would normally, making use of the 
-cpi feature.

-Justin

> Could you give some advice? Thanks.
> 
> Best,
> 
> Qin
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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