<!doctype html public "-//w3c//dtd html 4.0 transitional//en">
<html>
Hi,
<p>You may want to check the qmmm program in CHARMM.
<br><A HREF="http://www.scripps.edu/brooks/c29docs/qmmm.html">http://www.scripps.edu/brooks/c29docs/qmmm.html</A>
<p>Ran.
<p>CORINA BARBU wrote:
<blockquote TYPE=CITE>Hello!
<p>Does anybody know about a package capable of doing molecular dynamics
<br>simulations with semiempirical methods(i.e. tight-binding, for example
PM3) and
<br>which runs in parallel? Something like GROMACS but using instead of
a molecular
<br>mechanics potential a tight-binding method. I know about HyperChem
but this
<br>runs on a PC and it is not open source and I approximated that it would
take me
<br>about 200h for a single simulation...
<p>Thanks! Corina
<p>PS: For people who suggested me to use Prodrg to generate a top file
and take
<br>initial charges: it doen't seem to have all of the atoms that I need
in my
<br>molecule.
<br> </blockquote>
<pre>--
------------------------------------------------------
Ran Friedman
Laser laboratory for fast reactions in biology
Department of biochemistry
Faculty of life sciences
Tel-Aviv university
972-3-6409824
------------------------------------------------------</pre>
</html>