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)?
Gerrit
------------------------------
Message: 2
Date: Thu, 3 Jul 2008 13:37:42 -0700 (PDT)
From: Alcides Nicastro <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] Re: QMMM memory problem
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <[EMAIL PROTECTED]>
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-grps   = ME
QMMMscheme   = normal
QMmethod   = RHF
QMbasis      = STO-3G
QMcharge   = 0
Thanks,
Alcides
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
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
