[gmx-users] potential energy increases

bmbbl at leeds.ac.uk bmbbl at leeds.ac.uk
Wed Jun 8 12:25:38 CEST 2005

Hello there,

After the energy minimisation, an equilibrium simulation was applied to my
simulation system. Howoever, at the start of a couple of hundreds steps the
potential energy increased and then reached stable stage where the potential
energy is higher than the starting point.

I used identical parameters for Emin, and Eqb apart of with steep and md
swtiched in .mdp file.
I dont think this is normal? Is my energy minimisation not proper?

Any hints?...

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