[gmx-users] orca question and LA

[xi zhao]

Dear Sir:
  I want to know version of  groamcs and orca in your the qm/mm calculation? are they in parallel ?
thank you!

  



--- 11年11月10日，周四, Micha Ben Achim Kunze <ucbtmbk at live.ucl.ac.uk> 写道：


发件人: Micha Ben Achim Kunze <ucbtmbk at live.ucl.ac.uk>
主题: Re: [gmx-users] orca question and LA
收件人: gmx-users at gromacs.org
日期: 2011年11月10日,周四,下午7:35



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?





--- 11年11月10日，周四, Micha Ben Achim Kunze <ucbtmbk at live.ucl.ac.uk> 写道：


发件人: Micha Ben Achim Kunze <ucbtmbk at live.ucl.ac.uk>
主题: Re: [gmx-users] orca question and LA
收件人: gmx-users at gromacs.org
日期: 2011年11月10日,周四,下午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! 
 



 


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