AMBER Archive (2009)

Subject: RE: [AMBER] scee term

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri May 15 2009 - 10:02:09 CDT

Hi Neha,

> I was wondering if anybody has tried using scee=2.0 with mm-pbsa? What
> if I use scee=2.0 with latest versions of amber forcefield for
> negatively charged ligands?

If you do this your answers will be WRONG... Plain and simple. The force
fields (FF94, FF99, FF99SB, FF03, gaff) were parameterized with SCEE=1.2 and
SCNB=2.0. You change these values at your peril!

Ross...

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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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