you can use positional (cartesian coordinate) restraints
using the ntr=1 option. check the manual for details.
----- Original Message -----
From: Jiten
To: amber.scripps.edu
Sent: Tuesday, July 13, 2004 5:25 AM
Subject: AMBER:
Hello all,
Sander does no more support the restrainXYZ in the parmtop file. But using the NMR restraint I could do only distance and torsional angle restraint. I wish to put a small ion (having 3 atoms) under restraint during MD. I am wondering how can I solve this probelm
Any suggestions will be highly appreciated.
Thanks inadvance,
N. Jiten Singh
C/O Prof. Kwang S. Kim
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
Fax : 82-54-279-8137 (or +82-54-279-3399)
Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
Home Page : http://www.geocities.com/njs_19
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Received on Tue Jul 13 2004 - 13:53:01 PDT
