[gmx-users] Replica Exchange Output control

[Viveca Lindahl]

Hi Akshay,

What happens if you just try it? :)

--
Viveca


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?
>
> Thanks,
> Akshay
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