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Thanks to Dora Schnur from Monsanto we have a very useful addition to our
software archives. The program was written for UNIX System V for Silicon
Graphics, so other C's may require some small modifications. Also, you are
required by the Copyright of the program to notify dmschn@bb1t.monsanto.com
(Dora Schnur) that you have a copy of the program. Just send a short note
with your name and address to dmschn@bb1t.monsanto.com that you retrieved
the program. It does not bind you to anything, but is a condition for
releasing the program to the general public.

From readme file:
   "mm2_params" is a C language program which attempts to remedy missing
   parameter messages from either MM2(87) or MM3.  Often, MM2/MM3 will be
   unable to process a structure because required parameters are missing.
   One method of supplying crude parameters is for the researcher to
   manually select them from known parameters based on their knowledge of
   the similarity of atom types, using atom number, hybridization,
   electronegativity, etc.  "mm2_params" attempts to replicate this
   similarity matching in an automated, consistent fashion.  "mm2_params"
   does NOT produce optimized parameters - it produces a first guess
   based solely on similarities, which is intended to be used as an
   adequate starting point for optimization by the researcher.

   For method details, see The Journal of Computational Chemistry (1991)
   12(7), 844, "Development of an Internal Searching Algorithm for
   Parameterization of the MM2/MM3 Force Fields".

You can download the program by using ftp in the following way:

%ftp www.ccl.net   (or ftp 128.146.36.48)
Name: anonymous
Password: Your_e-mail_address
ftp> ascii
ftp> cd pub/chemistry/mm2_params
ftp> mget *
ftp> quit

If you do not have ftp, you may still obtain the program by using
our e-mail interface. Send the following message:

   send ./mm2_params/mm2.site_parameters from chemistry
   send ./mm2_params/posting from chemistry
   send ./mm2_params/mm2_params.c from chemistry
   send ./mm2_params/mm2_params.make from chemistry
   send ./mm2_params/readme.mm2_params from chemistry
   send ./mm2_params/thiophene.mm2 from chemistry
   send ./mm2_params/thiophene.para from chemistry
   send ./mm2_params/thiophene_mm2.out from chemistry
   send ./mm2_params/utility.c from chemistry
   send ./mm2_params/utility.h from chemistry

to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and the files will be
automatically forwarded to you by e-mail.

Thanks again to Dora Schnur for this needed contribution.

Jan Labanowski
Ohio Supercomputer Center
jkl@ccl.net



Modified: Tue Apr 14 16:00:00 1992 GMT
Page accessed 13221 times since Sat Apr 17 21:32:55 1999 GMT