Dear Sullivan, at the moment there is a test version interfaced with Lammps. You should contact Riccardo Dimeo (dimeo at democritos.it), developer of the MS2 package (see at www.qe-forge.org) and piccinin at sissa.it, which is adding the electrostatic coupling for having more information.
bests Layla Quoting Michael Sullivan <Michael at ihpc.a-star.edu.sg>: > PWSCFers: > > My colleague has this question/problem: > > ------------------------------------------------------------------------------------------------ > We have a cluster of atoms (not necessarily periodical). One (small) > region of this cluster must be treated by Quantum Mechanics, the rest > can be treated semiclassically or classically. As in QM/MM, the > semiclassical/classical calculation is performed first and the result > is a spatial charge distribution. For the QM calculation, we need to > do DFT considering the influence of the semiclassical/classical > charge distribution. > > Would Quantum Espresso be able to handle DFT in the external > electrostatic field created by the above-mentioned charge > distribution? If the answer is yes, how do we technically do it? > ------------------------------------------------------------------------------------------------ > > The related question that I have is this: Is there any way to > introduce point charges into the DFT? This makes for a simple QM/MM > method. Do we need to work out the electric field itself and input > that in using something like tefield or lefield? > > Also, is there any work being done on interfacing QE with some MM > package like what CPMD does with GROMACS (in what seems to be a > rather clunky way)? > > Thanks for your help, > > Mike Sullivan > michael at ihpc.a-star.edu.sg > http://www.ihpc.a-star.edu.sg/ > > > IHPC Values :: Impact :: Honesty :: Performance :: Co-operation > This email is confidential and may be privileged. If you are not the > intended recipient, please delete it and notify us immediately. > Please do not copy or use it for any purpose, or disclose its > contents to any other person. Thank you. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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.
