[gmx-users] g_tune_pme and verlet

2014-09-29 Thread Åke Sandgren
Hi! I'm trying to run g_tune_pme on a case with verlet lists, but i get complaints from mdrun that "With Verlet lists rcoulomb and rvdw should be identical" even with -scalevdw. Using 4.6.5 g_tune_pme -r 3 -min 0.1 -rmin 0.7 -rmax 1.1 -scalevdw -ntpr 10 -s case.tpr Is this a known problem or

Re: [gmx-users] g_tune_pme and verlet

2014-09-29 Thread Carsten Kutzner
On 29 Sep 2014, at 19:10, Åke Sandgren wrote: > Hi! > > I'm trying to run g_tune_pme on a case with verlet lists, but i get > complaints from mdrun that > “With Verlet lists rcoulomb and rvdw should be identical” But does mdrun like your input file? Carsten > even with -scalevdw. > > Using

Re: [gmx-users] g_tune_pme and verlet

2014-09-29 Thread Åke Sandgren
On 09/29/2014 07:17 PM, Carsten Kutzner wrote: On 29 Sep 2014, at 19:10, Åke Sandgren wrote: Hi! I'm trying to run g_tune_pme on a case with verlet lists, but i get complaints from mdrun that “With Verlet lists rcoulomb and rvdw should be identical” But does mdrun like your input file? Y

Re: [gmx-users] g_tune_pme and verlet

2014-09-29 Thread Mark Abraham
IIRC this was fixed in 4.6.6 (check release notes). You can use a more recent g_tune_pme with older mdrun, in this case. Mark On Sep 29, 2014 7:47 PM, "Åke Sandgren" wrote: > On 09/29/2014 07:17 PM, Carsten Kutzner wrote: > >> >> On 29 Sep 2014, at 19:10, Åke Sandgren wrote: >> >> Hi! >>> >>>

Re: [gmx-users] g_tune_pme and verlet

2014-09-29 Thread Åke Sandgren
On 09/29/2014 09:54 PM, Mark Abraham wrote: IIRC this was fixed in 4.6.6 (check release notes). You can use a more recent g_tune_pme with older mdrun, in this case. Typical :-) Thanks. -- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: a...@hpc2n.umu.se Phone: +46 90 78