[gmx-users] REMD output
Mark.Abraham at anu.edu.au
Wed Oct 19 13:35:39 CEST 2011
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?
> 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
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