I'm trying to make a dynamics simulation based on the Martini Forcefield, with asphaltene, n-heptane and toluene.

The problem starts when I create a mesostructure with those coarse-grained geometry optimized molecules and try to make a geometry optimization of the mesostructure. The energy never converges and looks like it's exploding, with really big values. Also, after 3 or maybe 4 geometry optimizations with no success, Materials Studio doesn't let me do other optimizations.

Sometimes the program opens a project log saying it was "unable to convert some values named '-1.#IND', which weren't supposed to be there. I don't know why the values of parameters like total energy just disappear. Sometimes Materials Studio also opens a .txt blanc document. I'm sending a picture of the main error.

Can somebody guess what's wrong with my simulation? :(

Thank you!