[gmx-users] TIP5P water and Test Particle Insertion
Joerg.Sauter at mpikg.mpg.de
Wed May 14 11:45:04 CEST 2014
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:
mu -1.159e+01 <mu> -1.791e+01
mu -inf <mu> -inf
mu -1.387e+01 <mu> -inf
I have tried different trajectories and different ld-seed values, but
the problem remains.
I wonder if maybe the lone-pairs might cause the problem.
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