methane in a water box with FIST

Marius Retegan marius.s... at
Wed Mar 11 17:23:18 UTC 2009


I have some problems running a simulation of methane in a TIP3P water
box. I've added the input, coordinates and amber parameter file to
repository (mebox.tar.gz). I think that the problem is related to the
fact that some of the LENNARD_JONES_ACOEF and LENNARD_JONES_BCOEF have
zero value, which gives NaN for the van der Waals parameters in the
case of hydrogen atoms. Also I would like to add that the simulation
work fine with Amber8.


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