> During my research, I want to restrain part of the
> atoms in the molecule using NTR=1 and frozen other
> atoms using IBELLY=1. The problem is how to write the
> group input? How does the program know which part of
> group input is specified by IBELLY and which part
> belongs to NTR. Or it is impossible to let the NTR and
> Belly both turn on?
Group input for restrain should go first.
For example:
Group input for restraint
10.00
FIND
* OW * *
SEARCH
RES 203 411
END
END
Group input for belly
RES 200 16077
END
END
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Svetlana B. Nolde Email: sveta_at_nmr.ru
Shemyakin and Ovchinnikov Institute of
Bioorganic Chemistry Phone: +7-095-330-7483
Ul. Miklukho-Maklaya 16/10 Fax: +7-095-335-5033
Moscow 117997 Russia URL: http://www.nmr.ru/
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Received on Wed Apr 25 2001 - 02:55:32 PDT
