[gmx-users] dielectric constant in reaction field (Gromacs3.3)
mgoette at mpi-bpc.mpg.de
Wed Oct 19 08:55:57 CEST 2005
Thx David & Berk...
Sometimes one should just remind the log-files before asking.
The error message is clear enough by itself. Anyway, you can't do
anything against lack of thinking. ;)
Sorry for that...:)
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
Berk Hess wrote:
>> 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
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