I hope you mean ./configure --with-qmmm-orca --without-qmmm-gaussian etc.
http://wwwuser.gwdg.de/%7Eggroenh/qmmm.html
http://www.dddc.ac.cn/embo04/practicals/qmmm/qmmmvacuum.html
www.google.com
etc.
For MPI, I can't really say as I did not get qm/mm with orca/gmx to run
in parallel yet (using cp2k atm). Maybe someone else can advise you.
Cheers,
Micha
On 10/11/11 10:49, xi zhao wrote:
I install gmx : ./configure --without-qmmm-orca
--without-qmmm-gaussian --enable-mpi
then make
make install
are it right?
4
<http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>
--- *11?11?10?,??, Micha Ben Achim Kunze /<ucbt...@live.ucl.ac.uk>/* ??:
???: Micha Ben Achim Kunze <ucbt...@live.ucl.ac.uk>
??: Re: [gmx-users] orca question and LA
???: gmx-users@gromacs.org
??: 2011?11?10?,??,??4:47
Hey there,
my last mail got stuck as it was a bit too large it seems. As I
wrote earlier there should be NO coordinates in the infofile... It
looks like you have a problem with gmx not preparing a correct
.inp file which should include keywords from the infofile, the
coordinates of the QMsubsystem and pointcharges (depending on the
method you use). Are you sure everything is compiled correct and
that you specified your virtual atoms correctly for your force
field (and with correct positions/constrains)? Have a look if gmx
actually creates an .inp file and if yes what it includes.
Again, you should go through Gerrit's tutorials, they should get
you going. There are also instructions on how to set up LAs for
different force fields.
Cheers,
Micha
On 10/11/11 01:19, xi zhao wrote:
Dear Sir:
How to write a correct BASENAME.ORCAINFO file? According to the
instruction "In the ORCAINFO-file the method, basis set and all
other ORCA-specific keywords must be given." It means that
BASENAME.ORCAINFO may not contain coordinates of QMatoms part,
but when groamcs-ORCA runs , it has errors: Calling
'/home/user/orca_x86_64_exe_r2131/orca pyp_qm.inp >> pyp_qm.out'
No atoms to convert in Cartesian2Internal" ;
When BASENAME.ORCAINFO has coordinates of QMatoms part, ORCA
cannot recognizes the LA (gromacs dummy atom) in the QMatoms ,
how to deal with LA , delete LA in the BASENAME.ORCAINFO? In
fact, the stand-alone version of Orca can normally calculates it.
Of course, LA must modified!
Kind regards!
4
<http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>
-----???????-----
--
gmx-users mailing list gmx-users@gromacs.org
<http://cn.mc151.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org>
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org
<http://cn.mc151.mail.yahoo.com/mc/compose?to=gmx-users-requ...@gromacs.org>.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
