Subject: Tinker

From: Mark Forster <[email-masked]>
Date: Tue, 28 Sep 1999 17:19:18 +0100

Dear CCL readers

Can someone offer some description of how the Tinker suite
of codes, in particular the executable pdbxyz.x, assign a force
field atom type for an atom in a particular pdb file ?

In general I see there to be two ways to do this
for any force field code.

(i) A general scheme based upon element types in
    particular bonding situations - this would be harder
    to code easier to apply.

(ii) An easier to code scheme in which an atom name
    and residue name map to a force field atom type.

As an extension of this how could one add ones own
parameter set so as to study new functional groups
with Tinker ?

I will summarize any replies if they are not already
posted to CCL.

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]