Subject: Re: CCL:torsional parameters in MM2/MM3

From: Harald Svedung <[email-masked]>
Date: Tue, 18 Sep 2001 13:04:20 +0200

Hi,

Sometimes, for symmetry reasons, one of the terms will be enough to
describe the angular dependence of the potential energy.

:-)
/Harald

Harald Svedung (Ph.Lic.)      phone:  +46-31-7722816
Department of Chemistry       fax:  +46-31-167194
Physical Chemistry            home phone:+46-31-240897, +46-709223206
Goeteborg University          home e-mail: [email-masked]
SE-412 96 Goeteborg, Sweden.  www.che.chalmers.se/~svedung/welcome.html

On Mon, 17 Sep 2001, Wei Zhuang wrote:

> Hi,all:
> the formula of calculating torsional energy in MM3 is like:
>
> E=(k'/2)(1+cosA)+(k"/2)(1-cos2A)+(k'''/2)(1+cos3A).
>
> so I need 3 parameters:k',k",k''',but in the oringinal papers, when they
> talked about the types including O and S, they only gave one
> parameter,could anybody tell me why?thanks.
>
> regards
>
> wei zhuang
>
> e-mail:[email-masked]
> office phone:716-2750387
>
>
>
> -= This is automatically added to each message by mailing script =-
> [email-masked] -- To Everybody  | [email-masked] -- To Admins
> [email-masked] -- HELP CHEMISTRY or HELP SEARCH
> [email-masked] -- archive search    |    Gopher: gopher.ccl.net 70
> Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: [email-masked]
>
>
>
>
>