Hi,
recently i started using MMPBSA.py script in Amber 11.0. I am doing
entropy calculation using normal mode analysis, as described in AMBER
ADVANCED TUTORIALS
TUTORIAL 3 - SECTION 3.5,
------------------input file -----------------------
Input file for running entropy calculations using NMode
&general
endframe=50, keep_files=2,
/
&nmode
nmstartframe=1, nmendframe=50,
nminterval=5, nmode_igb=1, nmode_istrng=0.1,
/
-------------------------------------------------------------------------------------------------------
But calculation are finishing with "Warning: Input error! "nmode_igb=1" is
an invalid option." i tried to grep this variable in amber code but i
couldnot find it. Please can u write me that whats the issue exactly ?? is
this vatiable being use in updated release of MMPBSA.py, which is after
release of amber 11.0 ?
Sincerely
..Sus
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Received on Tue Jul 20 2010 - 08:30:04 PDT
