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

2011-02-17 Thread Txema Mercero
On Wed, Feb 16, 2011 at 2:44 PM, Gerrit Groenhof ggro...@gwdg.de wrote: What is your path to the gaussian executable? GAUSS_EXE=/software/g03gromacs/g03 GAUSS_DIR=/software/g03gromacs/g03 In this directories are all gaussian l*.exe files. DEVEL_DIR=/software/g03gromacs/g03/modlinks Txema

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

2011-02-16 Thread Gerrit Groenhof
Are you trying to run with more than one thread? If so, try mdrun -nt 1 Gerrit 1. Re: gromacs QM/MM compilation with gaussian (Txema Mercero) 2. Re: Periodic Boundary Conditions g_mindist -pi (ifat shub) 3. Re: Re: Periodic Boundary Conditions g_mindist -pi (Mark Abraham)

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

2011-02-16 Thread Txema Mercero
I get the same error which I attach this time: - Back Off! I just backed up md.log to ./#md.log.8# Reading file topol.tpr, VERSION 4.5.3 (single precision) QM/MM calculation requested. there we go! Layer 0 nr of QM atoms 24 QMlevel: RHF/6-31G number of CPUs for gaussian

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

2011-02-16 Thread Gerrit Groenhof
What is your path to the gaussian executable? Gerrit On 16 Feb 2011, at 14:39, Txema Mercero wrote: I get the same error which I attach this time: - Back Off! I just backed up md.log to ./#md.log.8# Reading file topol.tpr, VERSION 4.5.3 (single precision) QM/MM

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

2011-02-16 Thread Xiaohu Li
(Txema Mercero) (Txema Mercero) -- Message: 1 Date: Wed, 16 Feb 2011 14:39:30 +0100 From: Txema Mercero jm.merc...@ehu.es Subject: Re: [gmx-users] Re: gromacs QM/MM compilation with gaussian (Txema Mercero