Subject: Re: CCL:about coordinate of lone pair electron

From: "Tamas E. Gunda" <[email-masked]>
Date: Mon, 3 Apr 2000 09:05:50 +0200

>----- Original Message -----
>From: student <[email-masked]>

> Dear netter:
> i am sorry for ask this question again,because i has not got answer from
anyone as now.
> my question is that :
> Are there web page or free software for automatically adding coordination
of lone pair electron of O,N,P,S from file in which
> there are only coordinations of atoms in CCL.
>
> thanks in advance!!!!

Usually molecular mechanics programs are dealing with lone-pairs. I don't
know about free softwares, but for example PCModel can add lone-pairs to
atoms (older versions do as well). Your file format should be supported by
PCM, if not - you have only coordinates - it is usually easy to edit it
manually to mimick an xray file by adding a=b=c=1, alpha=beta=gamma=90.

regards

Dr Tamas E. Gunda

Research Group for Antibiotics of the Hungarian Acad. Sci.
University of Debrecen, POBox 36
H-4010 Debrecen, Hungary
tel.: (+36-52) 316666/2472
fax: (+36-52) 512914
e-mail: [email-masked]
home-page: www.klte.hu/~gundat/gunda.htm

To: <[email-masked]>
Sent: Friday, March 31, 2000 8:21 PM
Subject: CCL:about coordinate of lone pair electron