[gmx-users] box size and neighbor list cut-off
johnny.lu128 at gmail.com
Mon Aug 17 23:08:46 CEST 2015
Sorry, I mean:
If I use double precision gmx mdrun and constraint h-bonds, can I expect
1.135 rlist to give a drift in total energy as small as the one in the
On Mon, Aug 17, 2015 at 5:07 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> Thank you for the advices.
> I tried setting different varlet buffer drift in the 1st equilibration run
> (nvt) for 5 seconds.
> From the log file of mdrun, I get:
> rlist verlet-buffer-drift
> 1.09 0.000005
> 1.114 0.0000005
> 1.135 0.00000005 <=
> 1.173 0.0000000005
> 1.234 0.00000000000005
> 1.284 0.000000000000000005
> Are these numbers real?
> The wiki says the constraints already causes 0.0001kj/mol/atom in single
> precision gmx mdrun.
> If I use double precision gmx mdrun and constraint h-bonds, can I expect
> 1.135 rlist to give a verlet-buffer-drift as small as the one in the table?
> Thank you again.
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