[gmx-users] What is demux.pl script

2010-02-05 Thread zuole
Hello, I've been reading all of the archived questions on the analysis of REMD in Gromacs, and I'm still a bit confused. It appears that the first step is to use the demux.pl script to demultiplex the REMD trajectories. However, I am unable to find this demux.pl file in the src/contrib/scri

[gmx-users] REMD demux problem.

2010-02-10 Thread zuole
Hi all, I met a problem when I try to use trjcat to connect the trajectory files of REMD. I used 16 replicas for my simulation, and used demux.pl perl script to generate the replica_index.xvg and replica_temp.xvg. Then I used trjcat -f xtc_*.xtc -demux replica_index.avg, however got an error i