On 19/07/11, "Marzinek, Jan" <j.marzine...@imperial.ac.uk> wrote:
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> Dear Gromacs Users,
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> As I know for the Energy Minimization algorithms both Steepest Descent and
> Conjugate Gradient will not provide a global minimum of the potential energy
> but only a local minium.
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> Does anyone know how Gromacs choose the starting point on the potential
> energy hypersurface for the beginning of Energy Minimization?
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You choose it with the starting configuration you provide to grompp.
Mark
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