[gmx-users] LJ Switch function in the CVS VERSION 3.3_beta_20050202
xhuang at chem.columbia.edu
Fri Sep 9 00:35:50 CEST 2005
Dear Gromacs users,
We noticed that the LJ switch function in the CVS Version 3.3_beta_20050202 gives the wrong energy. We tested this with the water system in the tutor. With the LJ switch function, the CVS version gives the LJ(SR) energy of 9.28495e+02 kJ/mol, however, the Gromacs 3.1.4 gives the energy of 2.00385e+03 kJ/mol. With the LJ cut-off, both version gives the energy about 2.0e+03 kJ/mol.
Does anyone notice this problem before?
The following is our parameters about the LJ switch part in the .mdp part,
; Method for doing Van der Waals
vdw-type = Switch ;Cut-off
; cut-off lengths
rvdw-switch = 0.75
rvdw = 0.85
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