[DFTB-Plus-User] DFTB QM/MM Implementation

Christopher Rowan chriskrowan at gmail.com
Fri Nov 7 21:22:05 CET 2008


Hi Everyone,

I'm new to DFTB+ and DFTB, and I want to implement DFTB+ for the QM part of
a QM/MM simulation of polymer/metal solid nanocomposites.  I need to choose
an applicable MM program that accepts DFTB+.  It is easy to find articles
about implementation in AMBER and CHARMM for liquid biological modeling, and
there is not much about its use in GROMACS and Gaussian.

Does anyone know of any MM programs that can incorporate DFTB+ and model
solid structures?

Thanks in advance,
Chris Rowan
University of Victoria
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20081107/08fdf821/attachment-0001.htm 


More information about the DFTB-Plus-User mailing list