[AMBER-Developers] Testing Periodic ICCG pbsa solver under MMPBSA

From: <wmsmith.uci.edu>
Date: Thu, 14 Feb 2013 16:01:41 -0800

Hello everyone,
  I am working on a modifying the ICCG solver for pbsa to work for
periodic boundary conditions. I am at the stage of testing it for use
under the MMPBSA to confirm it provides proper results for binding
energy calculations.
  Currently it is bound to solvopt=8 with bcopt=10. Unfortunately, when I
put these options into the &pb namelist of my mmbpsa.in file, MMPBSA
returns an error of:
"Unknown variable bcopt in &pb"
I have tracked the message to a line in the "input_parser.py" file for
MMPBSA, but I am not sure what needs to be done from here.
-Wesley Botello-Smith

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Received on Thu Feb 14 2013 - 16:30:02 PST
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