[gmx-users] dielectric constant in reaction field (Gromacs3.3)
David van der Spoel
spoel at xray.bmc.uu.se
Tue Oct 18 14:43:57 CEST 2005
On Tue, 2005-10-18 at 13:11 +0200, Maik Goette wrote:
> 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
You can see it in the md.log file or in the tpr file using gmxdump.
Probably your system will explode.
> Does it change the values into the new format (my guess), or throws them
> away (I hope not)?
> What do I have to change in the mdp-file?
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