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
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
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
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!
>>>
>>>
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