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

[Joel Awuah]

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.

Cheers
Joel


-- 
Joel Baffour Awuah
PhD Candidate
*Institute for Frontier Materials*

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