Re: [IMP-dev] standard force fields in IMP eg CHARMM
To: List for IMP development <>
Subject: Re: [IMP-dev] standard force fields in IMP eg CHARMM
From: Ben Webb <>
Date: Wed, 10 Sep 2014 13:18:11 -0700
Reply-to: List for IMP development <>
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
--
http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle