[gmx-users] To make continuous trj in REMD
qiaoqin47 at gmail.com
Fri Jan 7 13:56:55 CET 2011
I came across a problem when I want to make the REMD trajectories
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.
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