[gmx-users] potential energy increases

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 8 13:00:33 CEST 2005

On Wed, 2005-06-08 at 11:25 +0100, bmbbl at leeds.ac.uk wrote:
> 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?
Yes, it was done very well. An energy minimisation represent a
temperature of 0. In a simulation at normal temperature the potential
energy will go up as well.
> Any hints?...
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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