Hi,
I have a system with multiple ligands. In order to calculate the MMGBSA for each ligand, MMGBSA.py calculates the complex contribution. However the complex is the same for all the ligands, so I was wondering if there is a way to avoid MMGBSA.py calculating the energy of the complex each time? This will save me a lot of time.
If not, is it reasonable to create a script that calculates the energy contribution of each snapshot by doing a single step minimization of the .rst of each snapshot (setting igb=2 or 5), extracting the different energy terms for each snapshot to calculate GGAS. And for the GSOLV extracting the EGB from the output files and then calculating the ESURF measuring the SASA with cpptraj and finally calculating ESUR=surften*SASA+saltcon to obtain GSOLV? I have the first bit already scripted, but I am not sure about the ESURF.
Many thanks,
Angela
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Received on Tue Dec 09 2014 - 09:00:02 PST
