[gmx-users] REMD analysis of trajectories

YanhuaOuyang 15901283893 at 163.com
Thu Jun 1 05:36:54 CEST 2017


Hi,
   I have run a 100ns-REMD of protein, which has 20 replicas (i.e. remd1.xtc, remd2.xtc, ..., remd20.xtc).  I want to analyze a trajectory at specific temperature  such as a trajectory at experiment temperature 298K rather than analyzing the continuous trajectory. I have known GROMACS exchange coordinate when REMD running. Do I just analyze remd2.xtc of replica 2(T=298K) if I want to analyze a trajectory at 298K? Do I need to do something else on the trajectories to get a trajectory at specific temperature(i.e. 298K)?

Best regards,
Ouyang


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