[gmx-users] Replex in REMD
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.
More information about the gromacs.org_gmx-users