[gmx-users] To make continuous trj in REMD

[Qin Qiao]

Dear all,

I came across a problem when I want to make the REMD trajectories
continuous.

What I did:

1. 'demux.pl REMD_0.log'          --to get the 'replica_index.xvg'
2. 'trjcat -f ../REMD_*.xtc -o resort.xtc -demux ../replica_index.xvg'

It seems smooth. But when I check the rmsd of the output 0_resort.xtc, I
found it's still discontinuous.. with big jumps about 0.5nm..! Could you
help me to figure out what's wrong? Thanks a lot.

Best,

Qin
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