Hello,
I'm running nmode analysis to calculate the entropy approximation
using nmode analysis. Every time I run the mm_pbsa.pl script I get the
following error :
Root-mean-square gradient of input coords is 0.32880514300531744
This is greater than the requested maximum: 1.00000000000000005E-004
I followed the mailing list and increased the number of minimization
steps before running the nmode analysis. No matter how long I run it,
I am getting the same value for GNORM = 0.328805E+00. Also, if I
increased the DRMS value to more than 0.035, I manage to fix the
problem, but with a huge standard deviation for the entropy.
I was wondering if there is a way to modify my input mm-pbsa file to
overcome this problem.
Thanks for your help in advance,
Khaled
Input file:
PROC 2
#
MAXCYC 100000000
DRMS 0.00001
#
IGB 0
SALTCON 0.00
EXTDIEL 80.0
SURFTEN 0.0072
#
DIELC 4
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Received on Fri Nov 19 2010 - 18:30:03 PST
