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 firstname.lastname@example.org
(Dora Schnur) that you have a copy of the program. Just send a short note
with your name and address to email@example.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 220.127.116.11)
ftp> cd pub/chemistry/mm2_params
ftp> mget *
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.
Ohio Supercomputer Center