Re: [gmx-users] CPMD and gmx

n find some introductory reading on this, e.g., at the > Dominik Marx group website: > http://www.theochem.ruhr-uni-bochum.de/home.en.html > > 2008/4/7, Andrey V Golovin <[EMAIL PROTECTED]>: > > > > > > > > Dear all, > > We successfully passed all

[gmx-users] CPMD and gmx

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

Re: [gmx-users] Re: GMX CPMD K+ ion problem

It should work. > Marius Retegan > > > > On Jan 21, 2008 8:53 AM, Andrey V Golovin <[EMAIL PROTECTED]> > wrote: > > > Gerrit, > > here is my output: > > QM/MM calculation requested. > > Layer 0 > > nr of QM atoms 9 > > > > ... exa

Re: [gmx-users] Re: GMX CPMD K+ ion problem

; >> 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" > >>

Re: [gmx-users] GMX CPMD K+ ion problem

sn'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 > &g

[gmx-users] GMX CPMD K+ ion problem

ite 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

Re: [gmx-users] Re: mopac gcc g77 and x86_64

errit Message: 6 Date: Tue, 30 Oct 2007 13:10:14 +0300 From: "Andrey V. Golovin" <[EMAIL PROTECTED]> Subject: [gmx-users] mopac gcc g77 and x86_64 To: gmx-users@gromacs.org Message-ID: <[EMAIL PROTECTED]> Content-Type: text/plain; charset=ISO-8859-1; format=flowed De

[gmx-users] mopac gcc g77 and x86_64

PS Compiling mopac lib goes with some warnings but no errors. -- ------------- Andrey V. Golovin Ph.D,Assistant Professortel: (495) 939-3149 Bioengineering and Bioinformatics Department Moscow State University fax: (495) 939-3181

[gmx-users] Rdf -cn option question

Dear all, I have a question about way (formula) how cumulative number in rdf are calculated. Please excuse my laziness to dig in code . Andrey ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please

[gmx-users] REMD in parallel

omacs. -- - Andrey V. Golovin Ph.D,Assistant Professortel: (495) 939-3149 Bioengineering and Bioinformatics Department Moscow State University fax: (495) 939-3181 119899 Moscow E-mail: [EMAIL PROTECTED] Russia web: http:

Re: [gmx-users] nucleic acis simulation

hi use #include "ffamber_tip3p.itp" instead #include "spc.itp" something like this check /usr/local/gromacs/share/gromacs/top/ Best regards, Andrey ------------ Andrey V. Golovin Ph.D, Assistant professor te