AMBER Archive (2005)

Subject: AMBER: F,Cl,Br,I in MMPBSA

From: Yong Xu (yxu_at_mail.sioc.ac.cn)
Date: Wed Oct 12 2005 - 03:58:53 CDT

Dear, all

I want to do some MMPBSA work on a series of small molecules composed of F, Cl, Br, or I atoms.
but there are no parameter for those elements.
where can I find those parameter?
and furthermore, what should be added in my_amber94_delphi.crg, my_parse_delphi.siz and atmtypenumbers files?

I think this problem is a very popular problem for some amber user.

I will be very appreciated for any reply

Yong Xu
yxu_at_mail.sioc.ac.cn
2005-10-12

===========================================================
* Yong Xu
* State Key Lab of Bioorganic & Natural Product Chemistry
* Shanghai Institute of Organic Chemistry
* Chinese Academy of Science
           
* 354 Feng Lin Road, Xu Hui District
* Shanghai, 200032, China
        
* Email: yxu_at_mail.sioc.ac.cn
* xuyongch_at_yahoo.com
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