---------- Forwarded message ----------
From: Sourav Purohit <sour000.gmail.com>
Date: Mon, Apr 14, 2014 at 12:34 AM
Subject: MMPBSA
To: AMBER Mailing List <amber.ambermd.org>
Hi All,
One more question just to make sure that my procedure is correct.
Th efollowing has been done in the MMPBSA tutorial:
com = loadpdb ras-raf.pdb
ras = loadpdb ras.pdb
raf = loadpdb raf.pdb
set default PBRadii mbondi2
saveamberparm com ras-raf.prmtop ras-raf.inpcrd
saveamberparm ras ras.prmtop ras.inpcrd
saveamberparm raf raf.prmtop raf.inpcrd
I wanted to know if the sequence of commands is fixed. i.e . will it be
correct if I use the "set default PBRadii" command before loading the pdb
files??
Please help.
Thanks.
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Received on Sun Apr 13 2014 - 12:30:02 PDT
