Synopsis

test.MinimizePh [-hV] [--coords] [-e=1.0] [-I=Unlimited] [--nbfgs=7] [--pH=7.4] files…​

Description

Run L-BFGS minimization on a CpHMD system.

Options

--coords

Minimize spatial coordinates along with titration

-h, --help

Print command help and exit.

--pH, --constantPH=7.4

pH value for the energy evaluation. (Only applies when esvTerm is true)

-V, --version

Print the Force Field X version and exit.

Minimization Options

-e, --eps=1.0

Convergence criteria.

-I, --iterations=Unlimited

Number of minimization steps.

--nbfgs=7

The number of correction vectors used by the L-BFGS optimization routine (0 for steepest-decent).

Arguments

files…​

Atomic coordinate files in PDB or XYZ format.