From chemistry-request@ccl.net Mon Nov  4 19:50:22 1991
Date: Mon, 4 Nov 91 19:07:04 EST
From: Joshua B. Halpern <jbh@scsla.howard.edu>
To: chemistry@ccl.net
Subject: Fitting systems of rate equations to data
Status: R


I am looking for a program that will fit the rate constants from a set of
first order differential equations describing a kinetic scheme to experimental
 data.  In particular, I am seeking a site where I can copy the program by 
FTP.  

Thanks for your help

Joshua Halpern
Chemistry
Howard University
Washington, DC 20059
jbh@scsla.edu

******************************************************************************
The difference between theory and experiment is that in theory the experiment
works.
*******************************************************************************

From chemistry-request@ccl.net Mon Nov  4 20:27:10 1991
Date: Mon, 4 Nov 91 19:44:21 EST
From: Joshua B. Halpern <jbh@scsla.howard.edu>
To: chemistry@ccl.net
Subject: correction to message
Status: R


After sending a request to the list, I realized that I gave an incomplete
address to reply to.  My correct e-mail address is
                       jbh@scsla.howard.edu
Sorry
Josh Halpern

From chemistry-request@ccl.net Mon Nov  4 21:34:45 1991
Date:         Mon, 04 Nov 91 18:11:01 PLT
From: 97748509@WSUVM1.CSC.WSU.EDU
Subject:      Allinger's MM2 for molecular docking?
To: chemistry@ccl.net
Status: R


Can anybody in this group please tell me that how to calculate the
interaction energy between two molecules?

In Cark Still's MacroModel, I tried to put two separate molecules in
one structure and energy minimize them simultaneously. It gives a
different energy. Since I do not know what method was used for this in
MacroModel, I am not quite sure weather it is right or not. Is there any
other way to do that? If I can get free source codes by FTP somewhere,
that would be great.

Thanks in advance.


stupidly yours

W. Philip Lei

97748509@wsuvm1.csc.wsu.edu
        or
 wlei@yoda.eecs.wsu.edu
        or
 phil@peewee.accs.wsu.edu

From chemistry-request@ccl.net Mon Nov  4 22:29:45 1991
Date: Mon, 4 Nov 1991 22:13 -0500
From: Katrina Werpetinski <WERPETIN@ecs.umass.edu>
Subject: Z-Matrix into Cartesian Coordinates
To: chemistry@ccl.net
Status: R


Does anyone have a (preferrably fortran) algorithm for
converting a Z-matrix (ie bond length, angle, and 
dihedral angle of a set of four atoms) into cartesian
coordinates?

Katrina

werpetin@ecs.umass.edu