[Pw_forum] classical potential MD simulation
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 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
[Pw_forum] classical potential MD simulation
Dear all, Is it possible to compute the interaction between two capped nanotubes facing each other using classical LJ12 potential using Molecular dynamics technique in Quantum espresso.If possible what is the procedure for doing so. Thank you guys in advance -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110219/7028bae6/attachment.htm
[Pw_forum] classical potential MD simulation
Dear sakthi kumaran, It's not possible to perform classical molecular dynamics in Quantum Espresso now. QE can do ab-initio molecular dynamics: Car-Parrinello Molecular Dynamics and Born-Oppenheimer Molecular Dynamics. PS. Next time please take a few seconds to sign your post with your affiliation. Best wishes, Changru On 19 Feb, 2011, at 07:28, sakthi kumaran wrote: > Dear all, > Is it possible to compute the interaction between two capped > nanotubes facing each other using classical LJ12 potential using Molecular > dynamics technique in Quantum espresso.If possible what is the procedure for > doing so. > > Thank you guys in advance > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Changru Ma SISSA & Theory at Elettra group email: crma at sissa.it tel: +39 040 375 8713 (Elettra) +39 040 378 7870 (SISSA) http://www.sissa.it/~crma ---
