[gmx-users] Print neighbour list
mark.j.abraham at gmail.com
Sat Feb 17 09:01:53 CET 2018
In the code, it wants you to set GMX_DUMP_NL > 0. And please do everyone a
favour and use a version of GROMACS that isn't over five years out of its
supported lifetime :-)
On Sat, Feb 17, 2018 at 12:07 AM fabio trovato <fabiotrovato at gmail.com>
> I am trying to output the neighbor list calculated during a simulation. I
> consulted the manual which says that DUMPNL is the env variable suited for
> this purpose.
> In my bash script I first set up:
> export DUMPNL=10
> and then run the simulation (GROMACS version 4.5.4).
> I do not see any neighbor list printed in my md.log file. What am I doing
> wrong? Does anyone knows how to solve this?
> Thank you,
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