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Joerg Sauter

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02/06/2017

04:50 PM GROMACS Bug #2106: Incorrect pressure with semiisotropic pressure coupling and nwall = 2
The reported pressure values are the total pressures - not only the ZZ components. But I think I see the confusion: I...

01/30/2017

06:45 PM GROMACS Bug #2106 (Rejected): Incorrect pressure with semiisotropic pressure coupling and nwall = 2

When I simulate a TIP5P water system with walls on both sides (max. force 1000 kJ/mol/nm) to contain the water ever...

10/15/2015

10:33 AM GROMACS Bug #1843 (In Progress): pbc=xy with 2 walls floating point exception with the verlet scheme
The issue sounds related to Bug #1660.
With
pbc = xy
nwall = 2
...

08/06/2013

10:07 AM GROMACS Bug #1315 (Closed): Unphysical conformations in decoupled free energy simulation
This follows the discussion http://gromacs.5086.x6.nabble.com/Unphysical-conformations-in-decoupled-free-energy-simul...

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