Hi everybody,
I came across a problem in binding-free-energy calculation with MMPBSA.
I calculated the binding-free-energy with the input file as below:
Input file for running PB
&general
startframe=201, verbose=1,
/
&pb
istrng=0.100, cavity_surften = 0.03252
/
Now I want to calculate the free energy again by changing "cavity_surften" from 0.0378 to 0.0278. So I modify the input file and use the following command:
MMPBSA [original command-line arguments] -rewrite-output
But the result of 0.0378 is just the same with 0.0278.
Is it appropriate to use "-rewrite-output" here for time-saving purpose in my case? Or should I redo the calculation when I modify "cavity_surften" here?
Many thanks!
Cao Yang,
Zhejiang University
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Received on Tue May 29 2012 - 03:00:02 PDT
