[gmx-users] Replica Exchange Output control
vivecalindahl at gmail.com
Thu Mar 15 13:54:57 CET 2018
What happens if you just try it? :)
On Thu, Mar 15, 2018 at 12:43 PM, Akshay <akshays.sridhar at gmail.com> wrote:
> 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
> file work?
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