AMBER Archive (2004)

Subject: Re: AMBER: Angle restraint during MD

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Tue Jul 13 2004 - 07:00:42 CDT

ok, I didn't understand the last mail well. you can
definitely do angle restraints using the NMR restraint
option. check the manual carefully, and if it is not clear,
please let us know which part you do not understand.
  ----- Original Message -----
  From: Jiten
  To: amber_at_scripps.edu
  Sent: Tuesday, July 13, 2004 5:28 AM
  Subject: AMBER: Angle restraint during MD

  Hello all,

  Sorry for the previous mail without subject.

  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 angle 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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