[gmx-users] GMX CPMD K+ ion problem

Marius Retegan marius.s.retegan at gmail.com
Fri Jan 18 17:23:29 CET 2008

For the Gromacs-CPMD interface you have to specify the QM groups in your
.mdp file like this "QMMM-grps                = QM_part". Then open your
index file and create an atom group with the same name "QM_part" and add in
it all atoms that you want to treat with CPMD.
If this doesn't work you should send to the list a output of you
Marius Retegan

On Jan 18, 2008 12:25 PM, Andrey V Golovin <golovin at belozersky.msu.ru>

> Dear all,
> We successfully passed all examples in GMX-CPMD and some other stuff with
> amberff with common atoms, but since we trying to deal with K+ (potassium)
> in QM  part, we see every time absence of potassium in CPMD_inp.run, it's
> just skipped. In very beginning CPMD shows right number of atoms in QM
> group, but K is not mentioned in cpmd input file.
> Potassium and pseudopotential was included in CPMD_inp.tmpl.
> We checked different ways of including Potassium in ff, like amber_XX or
> just K+.
> Pseudopotential was build with Ultrasoft Pseudopotential Package.
> Gmx-cpmd was compiled from site P. K. Biswas.
> Any ideas?
> Thanks in advance, Andrey
> --
> 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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