[gmx-users] orca question and LA
Micha Ben Achim Kunze
ucbtmbk at live.ucl.ac.uk
Thu Nov 10 09:47:08 CET 2011
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
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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