AMBER Archive (2005)

Subject: AMBER: generation of conformations for multi-conf. RESP fitting

From: Kateryna Miroshnychenko (kateryna_mirosh_at_ire.kharkov.ua)
Date: Tue Sep 06 2005 - 09:29:40 CDT

Dear all,

  I want to perform a multi-conformational and multi-orientational
  RESP charge fitting for my ligand molecule consisting of 74 atoms.
  But it's difficult for me to decide:
  1. how many conformations/orientations should I consider in order to
  obtain reproducible results?
  2. what is the best way to obtain such conformations? As far as I've
  understood each of these conformations must be not far from the
  minimum structure so that geometry optimization calculations would
  be not too long.

  Any sugestions from more experienced users would be helpful.
  With many thanks in advance,
   Katya

********************************************
 Kateryna Miroshnychenko
post-graduate student
Department of Biological Physics,
Institute of Radiophysics and Electronics,
National Academy of Sciences of Ukraine,
Kharkiv, Ukraine
E-mail:kateryna_mirosh_at_ire.kharkov.ua
********************************************

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