This is a multi-part message in MIME format.
--=====__1368431023.webmail__=====
MIME-Version: 1.0
Content-Type: text/plain; charset="gb2312"
Hello,
I encountered a problem about deal with dual-core manganese metalloprotein
complex by MCPB program in Ambertools11,some force constants of bond and
angle items in *_md.frcmod are zero when the MCPB program reads the internal
force constant matrix(Z-matrix method),but the *_sem.frcmod was derived from
Seminario Method is ok.I also checked the file 1AMP_OH_md.frcmod generated
in the tutorial example 1AMP,It was found that three force constants of
angle item was zero.so I uploaded my results(the md.frcmod and sem.frcmod)
and the tutorial example(1AMP_OH_md.frcmod and 1AMP_OH_sem.frcmod) in the
attachment.
What kind of help me.
1. Whether these situations is normal?
2. Which force constants parameters are more suitable for Molecular
Dynamics,*_md.frcmod or *_sem.frcmod?
Thank you very much.
Best Regards
JiYuan
--
Jiyuan Liu
Key Laboratory of Plant Protection Resources and Pest Management,National
Ministry of Education
Northwest A&F University
Yangling, Shaanxi
China 712100
Phone: 86-29-87092190
--=====__1368431023.webmail__=====
Content-Type: application/octet-stream;
name="=?GB2312?B?ZnJjbW9kLnJhcg==?="
Content-Transfer-Encoding: base64
Content-Disposition: attachment;
filename="=?GB2312?B?ZnJjbW9kLnJhcg==?="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--=====__1368431023.webmail__=====
Content-Type: text/plain; charset="us-ascii"
MIME-Version: 1.0
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
--=====__1368431023.webmail__=====--
Received on Mon May 13 2013 - 01:00:02 PDT