Dear AMBER
Firstly, I calculated the mmgbsa binding energy using mmpbsa.pl and using mmpbsa.py, I got the identical final delta energies, but the the energy components for each of ligand, receptor and complex were different using the two mmgbsa scripts, is that normal? (not I used MS=0 to force the program to calculate the solvation using LCPO method as it is done with pythone script).
Secondly, I am trying to calculate the energy decomposition using GB model (mmpbsa.pl) , if I specified PB = 0 it gives me an error :
AMBER-10.0/amber10/lib/mm_pbsa/mm_pbsa_readinput.pm line 358
when I change PB to 1, it works normally, but I don't need to calculate PB where it is very expensive calculation. how can I do that?
Thanks in advance for your help
Eliac
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Received on Sat Mar 12 2011 - 05:30:04 PST
