[Pw_forum] classical potential MD simulation

Giovanni La Penna glapenna at iccom.cnr.it
Sat Feb 19 14:55:14 CET 2011

It may be possible to make QM/MM with QE and
some empirical MD package. Some years ago a sort
of plugin was build for DLPOLY/Siesta:

J. Torras et al., PUPIL: a systematic approach to
software integration in multi-scale simulations
Comp. Phys. Commun. 177, 265 (2007).

Maybe, with a limited amount of work, additional
software, etc.. There is a big problem with PBC
for QM area merged into a classical system larger
than QM boundaries.


Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna

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