Subject: TINKER energy analysis

From: Mark Forster <[email-masked]>
Date: Thu, 20 May 1999 17:04:35 +0100

Dear CCLers

Are there any experienced TINKER MM code users who are
aware of a relatively easy way to compute the intermolecular
(VDW+coulombic) energy between specified atoms or
groups ? The analyze command several options but this is
not among them. It would, of course, be possible to modify
the code to compute and output these terms but this is
something of a last resort.

Thanks

Mark

--

  Dr Mark J Forster Ph.D.
  Principal Scientist
  Informatics Laboratory
  National Institute for Biological Standards and Control
  Blanche Lane, South Mimms,
  Hertfordshire EN6 3QG, United Kingdom.

  Tel  +44 (0)1707 654753
  FAX  +44 (0)1707 646730
  E-mail  [email-masked]