MINIMIZE

NAME
MINIMIZE - Run steepest descent-like or conjugate gradient minimization at constant volume or at a given pressure

SYNOPSIS

 
  MINIMIZE
     ...
  END

DESCRIPTION
Run energy minimization using a method of choice (steepest descent of conjugate gradient). After minimization is done, the dynamical matrix is computed and diagonalized and the normal frequencies are listed along with eigenvectors. The following subcommands may be specified within MINIMIZE:

CG, SD, WRITE_GRADIENT, AGBNP

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GC    eps_energy   
Use conjugate gradient with energy tolerance eps_energy.

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SD    eps_energy   
Use steepest descent with energy tolerance eps_energy.

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WRITE_GRADIENT
Write final gradient at each atom.

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AGBNP
Minimization is done using an AGBNP model[160] for implicit solvent. A file named agbnp.param file must be in the current directory. Dielectric constant of the solvent continuum is set in that file. In the present release AGBNP works only for constant volume minimization and with no &SOLVENT specification.

EXAMPLES

 
MINIMIZE 
  CG 0.00001 
  WRITE_GRADIENT 
END