[gmx-users] Fwd: Is_trjcat_suitable_for_concatenating_REMD_trajectorie

[NISHA Prakash]

Dear all,

I have simulated the protein ligand complex at 18 different temperatures. I
was wondering if it was right to concatenate the trajectories of 18
replicas because they are at different temperatures, with different initial
structures but have the same start time.

Use of -demux flag is resulting in independent .xtc files instead of one
continuous trajectory file.

Use of -cat is giving a WARNING: same Start time as previous.

How do I get a single continuous trajectory for analysis or should the
trajectories from each of the replica be analysed separately?

I am new to REMD so any help with respect to analysis in the form of
tutorial will be highly appreciated.

Awaiting response.

Thanks!