[gmx-users] Replex in REMD
clavila at gmail.com
Tue Sep 20 01:06:55 CEST 2011
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?
Thanks in advance
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