AMBER Archive (2004)

Subject: Re: AMBER:

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Tue Jul 13 2004 - 06:59:08 CDT

you can use positional (cartesian coordinate) restraints
using the ntr=1 option. check the manual for details.
  ----- Original Message -----
  From: Jiten
  To: amber_at_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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