AMBER Archive (2005)

Subject: AMBER: atmtypenumbers

From: Yong Xu (yxu_at_mail.sioc.ac.cn)
Date: Mon Oct 24 2005 - 22:25:00 CDT

Dear Prof. Gohlke
        
I use amber7.0 now
I want to use MMPBSA module to calculate some ligand with F, Cl, Br, and I
For SA calculation, what and where should be added in atmtypenumbers

For PB calculation what and where should be added in my_parse_delphi.siz

in mm_pbsa.in I set
MM 1
GB 0
PB 1
MS 1

would you like to give me a detail modification for those file?

thanks in advance

Best regard!

Yong Xu
yxu_at_mail.sioc.ac.cn
2005-10-25

===========================================================
* 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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