[gmx-users] box size and neighbor list cut-off
johnny.lu128 at gmail.com
Mon Aug 17 23:07:43 CEST 2015
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:
1.135 0.00000005 <=
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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