[gmx-users] nvt equilibration

soumadwip ghosh soumadwipghosh at gmail.com
Thu Jun 4 13:38:38 CEST 2015


Hi,
   did you specify the groups you made as energygroups in the nvt.mdp file?
What do u want to achieve with these index groups? If you want to find out
the non-bonding interactions among them, you must tag them as specific
groups in the .mdp file before issuing grompp.


Soumadwip


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