Subject: Macromodel force field parameters for tertiary amines

From: "Dr. Ndip" <[email-masked]>
Date: Fri, 12 Jun 1998 16:02:32 -0400

Dear All:

I am doing some molecular mechanics calculations for compounds of the
form

HO (CH2CH2)N(CH3)CH2 C(=O) CH2R and the corresponding cyclic forms.

One of my problems is that I have to deal with low quality torsional
parameters.  If anyone has had this type of problem in the past, I will
be very pleased to receive ideas on how this problem was dealt with. I
would appreciate it very much if anyone who's possibly already dveloped
appropriate parameters would send them to me.  Please do not hesitate to
send references in this regard.  I will summarize to the list.  

If anyone has information on the modelling of tertiary amines and ammino
ketones, particularly with respect to parameter development, I'd be real
glad to have it.

Please send replies to me directly.

Thank you.

Edmund Moses N. Ndip
Chemistry Department
Virginia Polytechnic
Blacksburg, VA 24061