Dear Prof. Case, and Prof Junmei Wang
I use AMBER7.0 version.
I want to do some MMPBSA research on a series of small molecules composed of F, Cl, Br, or I atoms.
but there are no parameter for those elements.when I do MMPBSA analysis, there are no surface area.
what's the problem?
where can I find the necessary parameter?
and furthermore, what should be added in my_amber94_delphi.crg, my_parse_delphi.siz and atmtypenumbers files?
Although there are some question and answer in the mailing-list, but there are no complete and standard paramenter for this kind of atoms. I think this problem is a very universal problem for some new-user.
I will be very appreciated for any reply
Best regard!
Yong Xu
yxu.mail.sioc.ac.cn
2005-10-15
===========================================================
* 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.mail.sioc.ac.cn
* xuyongch.yahoo.com
===========================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sat Oct 15 2005 - 04:53:00 PDT
