[gmx-users] R. Re: Re: gromacs QM/MM compilation with gaussian (Txema Mercero) (Txema Mercero)

2. Re: Re: gromacs QM/MM compilation with gaussian (Txema Mercero) (Txema Mercero) Can you send me your tpr file? Gerrit -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at

Re: [gmx-users] R. Re: Re: gromacs QM/MM compilation with gaussian (Txema Mercero) (Txema Mercero)

Here it goes. On Thu, Feb 17, 2011 at 9:49 AM, Gerrit Groenhof ggro...@gwdg.de wrote:   2. Re: Re: gromacs QM/MM compilation with gaussian (Txema      Mercero) (Txema Mercero) Can you send me your tpr file? Gerrit -- gmx-users mailing list    gmx-users@gromacs.org

Re: [gmx-users] R. Re: Re: gromacs QM/MM compilation with gaussian (Txema Mercero) (Txema Mercero)

Hi, With gmx 5.5.3 your input works here. Still it crashes in g09, but that is because you have a multiplicity of 1 with 181 electrons. QM/MM calculation requested. there we go! Layer 0 nr of QM atoms 24 QMlevel: RHF/6-31G number of CPUs for gaussian = 1 memory for gaussian = 5000

Re: [gmx-users] R. Re: Re: gromacs QM/MM compilation with gaussian (Txema Mercero) (Txema Mercero)

Thanks Gerrit, Do you have any guess whether the problem could in in gromacs or Gaussian compilation? In the lines you sent me in your execution I see Calling '/home/ggroenh/g09//g09 input.com input.log But I do not see something like this in our exectution. By the way are there somewhere