[gmx-users] REMD

merc mertens merc.mertens at gmx.net
Tue Jul 11 14:16:07 CEST 2006


at the end of a REMD run in gromacs I have as many trajectories as replicas used for simulation. To produce one continuous trajectory trjcat was recommended in a previous message. Since it neither makes sense to simply concatenate all trajectories nor can one sort them by time, I suspect that one needs to use the demux option in trjcat. Is that true? And if so, could someone explain how this option works, because from the manual I could not figure out how the necessary xvg should look like.

thanks a lot,

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