On Wed, Dec 10, 2014, Manikanthan Bhavaraju wrote:
>
> 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?
Ouch. These files were included by mistake; note that there is no
corresponding leaprc file.
There is an ongoing project to create a "modern" polarizable force field, but
progress has been slow, and this is not yet completed. So, please ignore
these files. (They are, in any event, unusable, since the corresponding
leaprc and lib files are missing.)
....dac
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Received on Thu Dec 11 2014 - 04:30:03 PST
