://www.dropbox.com/s/0kuos2devdy5hpy/group.tar.gz?dl=0.
Does anyone have an idea what might be going wrong?
The issue sounds related to Bug 1660 (
http://redmine.gromacs.org/issues/1660 )
Best,
Joerg
--
Joerg Sauter
Theory & Bio-Systems
Max Planck Institute of Colloids and Interfaces
Pot
interactions
should not be the cause. On the other hand: The charges in the TIP5P
models are smaller than in the TIP3P model so electrostatics should not
be an issue either.
I would appreciate any thoughts on this problem.
Thanks,
Joerg
On 05/14/2014 11:44 AM, Joerg Sauter wrote:
Dear Gromacs users
Dear Gromacs users,
I am using Test Particle Insertion with Gromacs 4.6.5. The method works
well when I use TIP3P and SPC/E water to obtain the excess chemical
potential of water and I get a reasonable agreement with experimental data.
However, when using TIP5P water the method diverges:
