Dear Albert,
> I am going to use OPLS_AA for my MD system which contains a ligand. I
> am wondering which Fitting methods should I use for my ligand? Is
> ESP-A1 or ESP-C1 suitable for it?
Personally, I would start by the ESP-C1 charge model...
That being said, you might be interested by the work of Henchman & Essex...
See
http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1096-987X(19990415)20:5%3C483::AID-JCC2%3E3.0.CO;2-4/abstract
"The magnitude of the restraint is optimized to yield charges as close
to the equivalent OPLS values as possible while still reproducing the
molecule's electrostatic potential."
I guess it should be straightforward to implement this approach in R.E.D...
regards, Francois
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Received on Sat Jan 21 2012 - 09:30:02 PST
