[gmx-users] about soft core potentials and very high VdW

[jhon michael espinosa duran]

Hi guys

Can I use softcore potentials during the minimization?
the reason to do so is because my initial system has many non-bonded atoms overlapping, so during energy minimization the energy is too high (infinite) so after a couple of iterations is finished with the argument of reaching machine numerical converge, but in fact nothing happen.
And If I star the simulation with the system in such conditions it just explodes.

Any suggestion is welcome    

Thanks

John Michael