Dear all,
I am running entrop calculation in MMPBSA.py for a quadruplex-ligand
system with an input file as below:
Input file for running entropy calculations using NMode
&general
endframe=100, keep_files=0,
/
&nmode
nmstartframe=1, nmendframe=100,
nminterval=1, maxcyc=10000, drms=0.1,
nmode_igb=1, nmode_istrng=0.0,
/
Here, in this calculation when i am using convergence criteria (drms =
0.1), the result is more close to my experimental result, while with
drms=0.001, the result does not match or is closer to my experimental
result.
The thing here which is confusing to me is, can i use a convergence
criteria for minimized energy gradient as 0.1 (drms).
Please give your input and suggestions.
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Received on Tue Jul 08 2014 - 22:30:02 PDT
