Re: CCL:MM vdW potential function derivation
- From: TREVOR D POWER <tdp0006 $#at#$ unt.edu>
- Subject: Re: CCL:MM vdW potential function derivation
- Date: Thu, 23 Mar 2000 16:25:40 -0600 (CST)
You will want to take a look at:
Norrby, P.-O.; Liljefors, T. J. Comp. Chem. (1998) 19,10 1146-1166
There is quite a lot in there about force field development.
Cheers,
Dr. David Power
Department of Chemistry
University of North Texas
NT Station, Box 305070
Denton, TX 76203-5070
USA
tdp0006 $#at#$ unt.edu
On Wed, 22 Mar 2000, Dave Price wrote:
> Dear CCLers,
> I am trying to parameterise a system for use in molecular
> mechanics/molecular dynamics/monte carlo calculations. I have seen
> little in the literature about this (eg electron gas method,
> HF/DFT calcs for torsional angles), has anyone published a comprehensive
> review or have any very useful programs for this sort of thing?
> I will summarise any answers I get if there is an interest.
> (Please don't tell me to use the universal force-field).
> Cheers,
> Dave
>
> --
> ------------------------------------------------------------------------
>
> Dr. David W. Price, Tel: +44 (0)118 9875123 extn 7415
> Department of Chemistry, Fax: +44 (0)118 9316331
> University of Reading, mailto:d.w.price $#at#$ reading.ac.uk
> Whiteknights,
> READING http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
> RG6 6AD
> U.K.
>
> ------------------------------------------------------------------------
>
>
> -= This is automatically added to each message by mailing script =-
> CHEMISTRY $#at#$ ccl.net -- To Everybody | CHEMISTRY-REQUEST $#at#$
ccl.net -- To Admins
> MAILSERV $#at#$ ccl.net -- HELP CHEMISTRY or HELP SEARCH
> CHEMISTRY-SEARCH $#at#$ ccl.net -- archive search | Gopher:
gopher.ccl.net 70
> Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl $#at#$ ccl.net
>
>
>
>
>
>