[gmx-users] EM - Starting point on the hypersurface

[Mark Abraham]

On 19/07/11, "Marzinek, Jan"  <j.marzinek10 at 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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