[gmx-users] dielectric constant in reaction field (Gromacs3.3)

Berk Hess gmx3 at hotmail.com
Tue Oct 18 19:17:29 CEST 2005

>From: Maik Goette <mgoette at mpi-bpc.mpg.de>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: GMX-mailinglist <gmx-users at gromacs.org>
>Subject: [gmx-users] dielectric constant in reaction field (Gromacs3.3)
>Date: Tue, 18 Oct 2005 13:11:45 +0200
>Hi all
>Can anyone tell me (for there is no 3.3 manual,yet), what GROMACS3.3 does 
>in this case:
>WARNING 1 [file 1nsfeprf01sc.mdp, line unknown]:
>epsilon_r = 54 and epsilon_rf = 1 with reaction field, assuming old
>format and exchanging epsilon_r and epsilon_rf

I thought this message was clear enough, but apparently not.
It converts your old mdp format to the new one and set epsilon_r=1
and epsilon_rf=54.
So you reaction-field epsilon will be 54 and your results will be as in
the old version.

As David said you can see your parameters in md.log or with:
gmxdump -s topol.tpr


More information about the gromacs.org_gmx-users mailing list