Run L-BFGS minimization on a CpHMD system.
test.MinimizePh(1) Manual Page
Name
test.MinimizePh - Run L-BFGS minimization on a CpHMD system.
Synopsis
test.MinimizePh [-hV] [--coords] [-e=1.0] [-I=Unlimited] [--nbfgs=7] [--pH=7.4] files…
Description
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.