[AMBER] TI tutorial

From: Terry M. Gray <grayt2.gmail.com>
Date: Thu, 7 Nov 2013 21:53:15 -0700


I'm working through the free energy tutorial with benzene, phenol, T4Lysozyme cavity mutant.

I notice that the sample script included is set up to use mpi and the group option with sander.MPI. Is there a reason this has to be done parallel? I modified the script to run the jobs sequentially, but there seems to be some sort of input error. Digging around the archives has led me to believe that I can only do these TI calculations in parallel. I'm not sure I'm quite understanding why. If it's not too complicated could someone explain the reason why.

I haven't set up mpi yet on the machine I'm using and wasn't sure I actually was going to.



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Received on Thu Nov 07 2013 - 21:00:02 PST
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