On 19/10/2011 9:55 PM, Wright, Louise wrote:
Dear all,
I want to double check, the output from an REMD simulation with
Gromacs is the trajectory at constant Temp and whe you demux it with
demux.pl, this is the trajectory of the replica which starts at a
given tempurature and how it evolves through time?
Correct.
Mark
For instance, if _0.tpr file corresponds to temp of 300K then the
traj_0.xtc will be the trajectory structures all at temp 300K and
after demuxing, a different file labelled for example 0_final_traj.xtc
is not at constant temp.
Thanks for the help
Louise
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