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.mail.sioc.ac.cn
2005-10-25
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* 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.mail.sioc.ac.cn
* xuyongch.yahoo.com
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Received on Tue Oct 25 2005 - 04:53:00 PDT
