Hi All,
I am looking forward to perform explicit solvent protein-ligand simulation
using Amber's traditional forcefields 99SB or 12SB and a forcefield which
has CMAP correction and calculate GBSA/PBSA values with these forcefields
and compare against each other. I know that CHARMM forcefields has these
CMAP corrections. However, I noticed that Amber14 has two forcefields
ff12polA and ff12polL which comes with CMAP corrections. I tired to get
some information regarding these forcefields in Amber14 manual but couldn't
find anything. I was wondering can anyone comment about the usefulness or
limitations of these two forcefields? Are these polarizable forcefields?
Can they be used for protein-ligand simulations?
Thanks,
Mani
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Received on Wed Dec 10 2014 - 11:00:02 PST
