Re: [IMP-dev] standard force fields in IMP eg CHARMM

[Ben Webb <ben@salilab.org>]

On 9/10/14, 1:08 PM, Barak Raveh wrote:
> IMP supports CHARMM right? Is it any specific standard CHARMM or other
> force field?
It's a subset of the CHARMM 22 all-atom force field, plus the modified 
heavy-atom-only force field that Modeller uses. It understands basic 
sterochemistry plus Lennard-Jones and electrostatics. But it's obviously 
not a full copy of CHARMM.
> Does it include an implicit water model, accounting for
> solvation effects?
No.

	Ben
--
ben@salilab.org                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle