[gmx-users] CPMD and gmx

Andrey V Golovin golovin at belozersky.msu.ru
Mon Apr 7 19:22:44 CEST 2008

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

More information about the gromacs.org_gmx-users mailing list