[gmx-users] cutt offs

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Wed Jan 7 21:46:02 CET 2004

I ran a whole new set of calculations calculating the solvation of
molecules in SPC. I get significantly different results if I use a
cutoff distance of 1.4 for the LJ vs .8. I always assumed that the LJ
interaction falls off much faster than that but I guess I was ignoring
the Jacobian. Do other people see this kind of effect? The SPC water
becomes significantly more stable with the larger cutoff distances I
think this is where it would be useful to have a cutoff distance that is
different for the solute then the solvent. What cutt off distances is
SPC parameterized for?



More information about the gromacs.org_gmx-users mailing list