[gmx-users] Replica Exchange Output control
akshays.sridhar at gmail.com
Thu Mar 15 12:43:53 CET 2018
Hello Gromacs Users,
I am currently running T-REMD simulations with around 50-60 replicas.
Subsequent to simulations, I mostly use the lowest temperature trajectory
for my analysis. I need a large number of frames for dihedral PCA analysis.
But, outputting multiple xtc files takes up too much memory.
Is there a way for me to have a higher output frequency (
*nstxout-compressed*) for only the xtc file corresponding to the lowest
temperature? Will changing this option only in the low temperature .mdp
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