[gmx-users] Replex in REMD

Mark Abraham Mark.Abraham at anu.edu.au
Thu Sep 22 03:02:58 CEST 2011

On 20/09/2011 9:06 AM, César Ávila wrote:
> Dear all,
> I am running REMD simulations in gromacs. Taking advantage of vsites I 
> have set the timestep to 5 fs. In the mdp file I have adjusted the 
> energy and frames to be written every 1000 steps (5 ps). While running 
> the simulations I have also selected the exchange trials to be done 
> every 1000 steps (5 ps). I would like to decrease the number of steps 
> between exchange trials, while storing energy and configurations every 
> 5 ps. Is it ok to do so, or will  I have some problem in the future 
> while trying to analyse the data?

There's no potential for a problem. Even demux.pl will work.


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