as far as I understand, plumed is supposed to replave the built-in metadynamics capabilities of QE. the former will hopefully continued to be maintained in the future by a dedicated group of developers, while the latter is probably at a dead end. am I correct, Layla? see: http://merlino.mi.infn.it/~plumed/PLUMED/Home.html SB
On Jul 3, 2010, at 8:10 AM, Huiqun Zhou wrote: > Layla, > > Sorry for my ignorance about PLUMED. Could you please explain a little > about the differences between metadynamics in PLUMED and that in pwscf? > > Any reference papers are welcome. > > > Huiqun Zhou > @Earth Sciences, Nanjing University, China > > ----- Original Message ----- > From: <marsamos at democritos.it> > To: <pw_forum at pwscf.org>; <pw_users at pwscf.org> > Sent: Friday, July 02, 2010 8:50 PM > Subject: [Pw_forum] plumed for ESPRESSO-4.2 available > > >> Dear All, the PLUMED plug-in for metadynamic calculations has been >> adapted to Quantum ESPRESSO-4.2 and is available at >> >> http://qe-forge.org/frs/?group_id=10 >> >> There is also an additional README (README.plumed.xlc_compiler) for >> those that uses ibm machines with xlc compiler. >> >> bests >> >> >> Layla >> >> -- >> Dr. L. Martin-Samos >> tel. +39 040 3787 429 >> CNR-DEMOCRITOS and >> International School for Advanced Studies (ISAS-SISSA) >> via Beirut 2-4 >> 34151 Trieste Italy >> >> ---------------------------------------------------------------- >> This message was sent using IMP, the Internet Messaging Program. >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100703/29c308dc/attachment.htm
