Subject: MM2 ForceField in Java

From: Joel.Freyss*at*Actelion.Com
Date: Mon, 19 Jan 2004 15:58:42 +0100

Hello,

I am trying to implement a MM2 forcefield in Java.
I found Tinker to be a great help for that work but I wondered if anybody
ever tried to develop something like that in Java and has some hints or
resources to help me? I need to find a position close to a global minimum
in a very short amount of time and the forcefield needs to be reliable.

Right now, I implemented the bond stretching, angle bending, torsion and
VDW parameters and I get approximative results in about 2s: CH bonds with a
length of 1.05 A, using the simulated annealing and then the steepest
descent algorithm.

Any advise?
Thanks

Joel
*************************************************************************
The information of this e-mail and in any file transmitted with it is
strictly confidential and may be legally privileged.
It is intended solely for the addressee. If you are not the intended
recipient, any copying, distribution or any other use of this e-mail is
prohibited and may be unlawful. In such case, you should please notify the
sender immediately and destroy this e-mail.
The content of this e-mail is not legally binding unless confirmed by
letter. Any views expressed in this message are those of the individual
sender, except where the message states otherwise and the sender is
authorised to state them to be the views of the sender's company.
 For further information about Actelion please see our website at
http://www.actelion.com.
**************************************************************************