[AMBER] Small bug in MMPBSA.py tutorial

From: George A. Khoury <gkhoury.princeton.edu>
Date: Sat, 16 Feb 2013 12:47:03 -0500

Hi Everyone,
I noticed in this tutorial page:
http://ambermd.org/tutorials/advanced/tutorial3/py_script/section6.htm

the two portions describing per residue and pairwise energy decomposition.

I think the input file for the pairwise decomposition has a very minor
mistake in it that could lead to unintentional confusion:

mmpbsa_pairwise_decomp.in<http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/mmpbsa_pairwise_decomp.in>

Pairwise GB and PB decomposition
&general
   endframe=50, verbose=1,
/
&gb
  igb=5, saltcon=0.100,
/
&pb
  istrng=0.100,
/
&decomp
  idecomp=1, print_res="5; 30-40; 170-200"
  dec_verbose=0,
/

>From the AMBER manual for the pairwise demonstration the idecomp I
believe should be set to 3. If one ran the .in file here they would
get a per residue decomposition.


Thanks for your consideration and take care.
George Khoury
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Received on Sat Feb 16 2013 - 10:00:02 PST