Hello,
I am attempting to start stability calculations using mmpbsa. The manual states to only prompt the program to use the complex parm7 file, which I am prompting both solvated and de-solvated files. Upon completion, I receive a large positive G value (19690.8588).
I compared this to a mmpbsa calculation using the receptor and ligand with the exact same parameters (indi, etc.) and frames but I received a negative number for the complex instead which is -13587.4419. Should I expect similar outputs for the complex regardless of specification of the receptor or ligand? Could there have been something wrong with my inputs?
Input:
Input file for running PB and GB
&general
interval=5, startframe=250, endframe= 1250
/
&pb
istrng=0.150,radiopt=0,indi=4.0
/
Sincerely,
Peter Ramdhan
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Received on Wed Jan 24 2024 - 06:00:02 PST
