AMBER Archive (2005)

Subject: AMBER: amber7.0: F,Br,radius in MMPBSA

From: Yong Xu (yxu_at_mail.sioc.ac.cn)
Date: Sat Oct 29 2005 - 09:46:00 CDT

Dear Prof. Case and all£¡

I am using amber7.0 and want to do mmpbsa for some ligand with F, Cl, Br, and I atoms?
when I do MMPBSA, it reports that there are no radius for F, Br, and I
I find the bondi radius for those atoms. but I do not know how to add those date to paramter file.

I have post this problem several times and search all the mailing-list and can't get a clear solution.

Would you like to give me a clear solution?

Best regard!

Yong Xu
yxu_at_mail.sioc.ac.cn
2005-10-29

===========================================================
* Yong Xu
* State Key Lab of Bioorganic & Natural Product Chemistry
* Shanghai Institute of Organic Chemistry
* Chinese Academy of Sciences
           
* 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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