[gmx-users] TIP5P and Free Energy
gmx3 at hotmail.com
Tue Jan 25 15:44:12 CET 2005
>From: "Ronen Zangi" <rzangi at hotmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] TIP5P and Free Energy
>Date: Mon, 24 Jan 2005 17:27:49 -0500
>I have a problem that somebody may had encountered and solved. Running
>TIP5P with the Free energy option in the mdp file seems to go wrong
>(density is getting lower and lower). This occurs with all versions that I
>checked 3.2.1, 3.1.4 and 3.0.5.
>Running TIP5P without Free Energy is good. Running SPC (for exmaple) with
>Free Energy is also good. I would guess that it is becuase of the
>combination of the
>[ dummies3 ] entery in the top file of TIP5P and the Free Energy option.
This is surely not the problem.
My guess would be the problem is related to a bug with the MNO solvent
Try running after doing:
I have recently found out that the MNO solvent optimization is not very
It was only faster in some cases because I had forgot one detail in the
of the neighborsearch. In the CVS code this optimization has been added and
the MNO loops have been removed. The CVS code (a new release will be out
runs tip5p much faster.
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