[gmx-users] LJ Switch function in the CVS VERSION 3.3_beta_20050202

Xuhui Huang 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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20050908/ebaf70bf/attachment.html>

More information about the gromacs.org_gmx-users mailing list