[ghemical-devel] JOELib+Ghemical

[Joerg K. Wegner]

Hello,

I've activated the Java-JNI interface to Ghemical to calculate Tripos5.2 
MM and minimize molecule energy (rotatable bonds). Unfortunately this 
works only under Windows/Cygwin and Linux/IBM-SDK, because SUN's JDK 
causes some internal JNI exceptions (JDK BUG!!!).

Let's see if this will be stable enough to make it available with JOELib.
At the moment i'll use it only for students in the practical course.

Two more questions:
1. Are there real MMFF94 terms definitions available ?
2. The partial charge initialization for plain C and c seems to be 
missing, is that correct ?

Regards, Jörg

-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
E-Mail: mailto:wegnerj@informatik.uni-tuebingen.de
WWW:    http://www-ra.informatik.uni-tuebingen.de