[gmx-users] about soft core potentials and very high VdW
jhon michael espinosa duran
cyberjhon at hotmail.com
Sat Feb 1 00:42:24 CET 2014
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
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