[gmx-users] Re: QMMM memory problem
ggroenh at gwdg.de
Fri Jul 4 10:57:34 CEST 2008
Was gromacs configured with the --with-qmmm-gaussian option?
Is gaussian installed and running as well?
can you make a tar file of the input files (topology, index, mdp,
configuration) and send it directly to me (i.e not via userlist)?
> Message: 2
> Date: Thu, 3 Jul 2008 13:37:42 -0700 (PDT)
> From: Alcides Nicastro <alcides_nicastro at yahoo.com.ar>
> Subject: Re: [gmx-users] Re: QMMM memory problem
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <379664.77222.qm at web65704.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
> Yes. The system is a methane molecule with 30 waters (from spc). There are about 95 atoms. The QM subsystem is the methane. The GROMACS version is 3.3.1 and it was instaled (in single precision) in an AMD Athlon64 with Fedora Core 5 and 1.5 Gb RAM.
> The options in .mpd file are:
> QMMMÂ Â Â Â Â Â = yes
> QMMM-grpsÂ Â Â = ME
> QMMMschemeÂ Â Â = normal
> QMmethodÂ Â Â = RHF
> QMbasisÂ Â Â Â Â Â = STO-3G
> QMchargeÂ Â Â = 0
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