[gmx-users] epsilon in mdp

Vitaly Chaban vvchaban at gmail.com
Thu Apr 17 16:13:30 CEST 2008

Dear gromacs users,

In the gromacs example mdp-file for water (/tutor/water) one can find
; Dielectric constant (DC) for cut-off or DC of reaction field
epsilon-r = 1

Does it mean that the simulation will be hold as if DC of H2O were
equal to the DC of vacuum? Does one need to correct it to the
corresponding experimental value for water to obtain a real system?


More information about the gromacs.org_gmx-users mailing list