[gmx-users] CPMD and gmx

Vasilii Artyukhov darth.vasya at gmail.com
Mon Apr 7 19:39:52 CEST 2008

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:

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
> ------------------------------------------------------------------------------------------------
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