[gmx-users] orca question and LA
Micha Ben Achim Kunze
ucbtmbk at live.ucl.ac.uk
Thu Nov 10 12:35:26 CET 2011
I hope you mean ./configure --with-qmmm-orca --without-qmmm-gaussian 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.
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?
> --- *11?11?10?,??, Micha Ben Achim Kunze /<ucbtmbk at live.ucl.ac.uk>/* ??:
> ???: Micha Ben Achim Kunze <ucbtmbk at live.ucl.ac.uk>
> ??: Re: [gmx-users] orca question and LA
> ???: gmx-users at 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.
> 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!
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