[gmx-users] CPMD and gmx

[Andrey V Golovin]

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 <darth.vasya at gmail.com> 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 <golovin at belozersky.msu.ru>:
> >
> >
> >
> > 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: golovin at genebee.msu.su
> > Russia web: http://rnp-group.genebee.msu.su
> >
> ------------------------------------------------------------------------------------------------
> > _______________________________________________
> > gmx-users mailing list    gmx-users at 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 gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> >
>
>
> _______________________________________________
>  gmx-users mailing list    gmx-users at 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 gmx-users-request at gromacs.org.
>  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: golovin at genebee.msu.su
Russia web: http://rnp-group.genebee.msu.su
------------------------------------------------------------------------------------------------