[AMBER] HMR with ParmEd for PSF/PDB inputs?

From: Brian Radak <brian.radak.accts.gmail.com>
Date: Fri, 9 Dec 2016 09:59:21 -0600

Hello,

Is there a simple workflow for using ParmEd to apply hydrogen mass
repartitioning on PSF/PDB inputs? I gather that this can be done through
the Python interface, but I can't figure out how to utilize the
HMassRepartition action in that context.

Thanks,
Brian 

-- 
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak.anl.gov
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 09 2016 - 08:00:03 PST
Custom Search