AMBER Archive (2006)

Subject: AMBER: how to run a mm_pbsa on a minimized structure?

From: Wang, Xuelin (Xuelin.Wang_at_stjude.org)
Date: Mon Oct 02 2006 - 16:50:02 CDT

Dear amber users:
 
I am trying to run a mm_pbsa on an energy minimized structure. After energy minimization calculation, I took the structure from .rst file. However, mm_pbsa can't generate a reasonable result. Some of the energy terms in output file are marked with "nan". I don't know what happed. My question is if I can get structure from a .rst file? by the way, mm_pbsa is working when I used a set of coordinates from MD trajectory.
 
Thanks
Xuelin

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