[gmx-users] orca question and LA

[Micha Ben Achim Kunze]

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 /<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.
>
>     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 at 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-request at gromacs.org
>     <http://cn.mc151.mail.yahoo.com/mc/compose?to=gmx-users-request@gromacs.org>.
>     Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111110/e3e46cf5/attachment.html>