Gerrit, here is my output: QM/MM calculation requested. Layer 0 nr of QM atoms 9
... exactly that really confusing me, looks like gromacs says 9 atoms but at some level K is just ignored. On Jan 19, 2008 9:49 PM, ggroenh <[EMAIL PROTECTED]> wrote: > > > > Before step 1, gromacs outputs the number of atoms per QM layer, e.g. > > Reading file topol.tpr, VERSION 3.3_rc3 (single precision) > QM/MM calculation requested. > Layer 0 > nr of QM atoms 20 > QMlevel: CASSCF/3-21G,CASelectrons=6,CASorbitals=6 > > > How much are there in your simulaiton? This might tell if it goes > wrong in gromacs side, or in cpmd. > > Gerrit > > > > We pointed qm group in index . > > ,,,,,,,,,,,,,,,,,,,,,,,,,,, > > [ QM ] > > 17 50 147 180 310 343 440 473 489 > > ........................... > > and mdp, > > ............ > > ; OPTIONS FOR QMMM calculations > > QMMM = yes > > ; Groups treated Quantum Mechanically > > QMMM-grps = QM > > ; QM method > > QMmethod = CPMD > > ; QMMM scheme > > QMMMscheme = normal > > ; QM basisset > > QMbasis = STO-3G > > ; QM charge > > QMcharge = 1 > > ......... > > > > CPMD_inp.tmpl: > > ....... > > &ATOMS > > *O_VDB_BLYP.psp FORMATTED > > LMAX=P > > *K_VDB_BLYP.psp FORMATTED > > LMAX=P LOCAL=S > > ....... > > > > All these gives such CPMD_inp.run > > ............. > > &ATOMS > > *O_VDB_BLYP.psp FORMATTED > > LMAX=P > > 8 > > 14.8440376 8.2394453 13.9464178 > > 10.7622295 7.4646576 9.5055617 > > 7.7575652 10.3370411 13.7574452 > > 11.9716541 12.9448630 16.9321848 > > 12.6519555 17.0644656 12.7936849 > > 8.1544076 15.0802534 10.3559384 > > 12.5952637 12.5102260 6.8410481 > > 17.0739143 12.9448630 9.8079179 > > &END > > .............. > > > > Potassium (9th atom) just skipped. > > Any clue? > > > > > > > > On Jan 18, 2008 7:23 PM, Marius Retegan <[EMAIL PROTECTED]> > > wrote: > > > >> 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 > >>> > >> > >> > >> _______________________________________________ > >> 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 > >> > > > > > > > > -- > > 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 > > > ------------------------------------------------------------------------------------------------ > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://www.gromacs.org/pipermail/gmx-users/attachments/20080119/30cf38cd/attachment.html > > > > ------------------------------ > > > > _______________________________________________ > > 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! > > > > End of gmx-users Digest, Vol 45, Issue 77 > > ***************************************** > > -- > Gerrit Groenhof > MPI biophysical chemistry > Goettingen > Germany > > _______________________________________________ > 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 > -- 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 ------------------------------------------------------------------------------------------------
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