[gmx-users] GMX CPMD K+ ion problem

Andrey V Golovin golovin at belozersky.msu.ru
Fri Jan 18 12:25:50 CET 2008

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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