[gmx-users] To make continuous trj in REMD

Qin Qiao qiaoqin47 at gmail.com
Fri Jan 7 13:56:55 CET 2011

Dear all,

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.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110107/901e8675/attachment.html>

More information about the gromacs.org_gmx-users mailing list