[gmx-users] dppc benchmark forcefield

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Tue Jan 28 16:46:40 CET 2003


I am using the forcefield attached to dppc1024 benchmark for my own system.
It is from Berger (Biophys. J. 72,2002-2013,1997) but with two main exceptions:

  LC2    14.02700       0.000       A   0.70067E-02   0.24845E-04
 LC2O    14.02700       0.000       A   0.59496E-02   0.17914E-04

According to Berger, should be:

  LC2    14.02700       0.000       A   0.85953E-02   0.30478E-04
 LC2O    14.02700       0.000       A   0.72985E-02   0.21975E-04

Besides, the LJ and Coulomb 1-4 interactions should have been scaled with fudge
factors 0.25 and 0.5, respectively.

Forgive me for this (another!) boring question ...


Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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