[gmx-users] An atom is beyond the wall in gromacs2018

Joel Awuah bjawuah at gmail.com
Wed Feb 28 22:30:02 CET 2018

 Hi Gromacs Users
I did a simulated annealing MD with gromacs/5.0.1 and gromacs/2018. In both
cases I had the same input configuration and parameters for the potential
wall. The simulation with gromacs/5.0.1 did achieve convergence but with
the gromacs/2018, an atom always go beyond the wall. Can someone please
help figure out what the problem with the gromacs/2018 one.


Joel Baffour Awuah
PhD Candidate
*Institute for Frontier Materials*

*Deakin University*
*Waurn Ponds, 3126 VIC*
*Australia +61450070635*

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