Hello everyone!
I have a REMD process using AMBER12. There are 26 replicas in my system. As the tutorial said, a typical use of REMD is to obtain thermodynamic ensembles at temperatures of interest (e.g. 300 K). So I extracted the data for each temperature . Now I want to get the potential energy for each temperatue , what should I do next ? I have 26 mdcrd trajectories and the process_mdout.perl can analyse the mdout files only.
If I want to get the total energy and potential energy through mdcrd trajectories , which tool should I use ?
Thank you very much!
--
Wang Moye
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Received on Mon Mar 30 2015 - 06:01:22 PDT