[gmx-users] dppc benchmark forcefield

[Pedro Alexandre Lapido Loureiro]

Hello,

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 ...

Cheers,

--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil