| 8:51:24 AM PDT - Mon, Jun 13th 2011 |
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I used xleap tool (from AMBER package) to generate the force field parameter files for MD simulation(using NAMD as the running package).
Right now, I want to use NWCHEM to calculate the single point energy difference of purely MM and QM/MM.
From the NWCHEM amber parameter files, i know that the NWchem AMBER atom name is different from the AMBER(xleap).
Does here anybody has suggestion for converting atom name from AMBER to NWCHEM, or other possible useful advices?
Thanks very much!
yours,
Xiao
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