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 calculation. Marius Retegan
On Jan 18, 2008 12:25 PM, Andrey V Golovin <[EMAIL PROTECTED]> wrote: > 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: [EMAIL PROTECTED] > Russia web: http://rnp-group.genebee.msu.su > ------------------------------------------------------------------------------------------------ > > > > > > > _______________________________________________ > gmx-users mailing list [email protected] > 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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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