Hello
I am trying to minimize a system containing, a Mxene sheet and 1000 water molecules (TIP4P/2005).
The simulation box is 5.29 3.05 3 nm. The Universal forcefield parameters for Mxene are generated using OBGMX.
When I want to minimize the system, it gives me the following error:
Fatal error:
The total potential energy is inf, which is not finite. The LJ and
electrostatic contributions to the energy are inf and -121.548, respectively.
A non-finite potential energy can be caused by overlapping interactions in
bonded interactions or very large or NaN coordinate values. Usually this is
caused by a badly or non-equilibrated initial configuration or incorrect
interactions or parameters in the topology.
I would be appreciative if someone could give me a hint.
I also uploaded my min.mdp and topol.top.
min.mdp (1.3 KB)
topol.top (1004.6 KB)