Thanks, Vasilii. >From publ it's clear that 5 a.u. is standart for all CP MD simulations, I was confused by examples from Biswas page :) It's time to start cp md and will go deeper in theory :)
On Mon, Apr 7, 2008 at 9:39 PM, Vasilii Artyukhov <[EMAIL PROTECTED]> wrote: > Dear Andrey, > > The maximum time step depends on whether you're doing Born-Oppenheimer or > Car-Parrinello MD. In the case of usual BO MD, you normally want a time step > of 0.5-1.0 fs, possibly 2 fs, if you use rigid molecules. In the CP case, > you have to use a much smaller time step to make sure that the electronic > degrees of freedom remain decoupled from the atomic motion (the whole idea > of CP approach is to do more time steps, but with only a single iteration > for the electronic structure at each step instead of a full SCF > minimization). You can find some introductory reading on this, e.g., at the > Dominik Marx group website: > http://www.theochem.ruhr-uni-bochum.de/home.en.html > > 2008/4/7, Andrey V Golovin <[EMAIL PROTECTED]>: > > > > > > > > Dear all, > > We successfully passed all test with CPMD-gmx and now the time to do > > md production runs, In examples from interface home page timestep is > > 1fs but in CPMD papers time step is much less, about 0.12 fs. Could > > you please advise some papers to read? I found only one paper > > referencing to CPMD-gmx interface publication. Is any common settings > > for metal cations? > > The best that I found is links from > http://www.cpmd.org/cpmd_publications.html. > > Thanks for any comment. > > -- > > Best regards, Andrey > > > ------------------------------------------------------------------------------------------------ > > Andrey V. Golovin > > Ph.D, Assistant professor tel: +7 (495) 939-5305 > > Bioengineering and > > Bioinformatics Department > > Moscow State University fax: +7 (495) 939-3181 > > 119992 Moscow E-mail: [EMAIL PROTECTED] > > Russia web: http://rnp-group.genebee.msu.su > > > ------------------------------------------------------------------------------------------------ > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Best regards, Andrey ------------------------------------------------------------------------------------------------ Andrey V. Golovin Ph.D, Assistant professor tel: +7 (495) 939-5305 Bioengineering and Bioinformatics Department Moscow State University fax: +7 (495) 939-3181 119992 Moscow E-mail: [EMAIL PROTECTED] Russia web: http://rnp-group.genebee.msu.su ------------------------------------------------------------------------------------------------ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
