edu.duke.cs.osprey/edu.duke.cs.osprey.service.amber/SQM/Options

Options

data class Options(qmTheory: String, grmsTol: Double, scfConv: Double, ndiisAttempts: Int, maxCyc: Int, ntpr: Int)

See AMBER 19 manual pg 148

Constructors

fun Options(qmTheory: String = "AM1", grmsTol: Double = 5.0E-4, scfConv: Double = 1.0E-10, ndiisAttempts: Int = 700, maxCyc: Int = 9999, ntpr: Int = 10)

Functions

toString

open override fun toString(): String

Properties

grmsTol

var grmsTol: Double = 5.0E-4

gradient RMS tolerence

maxCyc

var maxCyc: Int = 9999

maximum number of minimization cycles to allow, using the xmin minimizer

ndiisAttempts

var ndiisAttempts: Int = 700

number of iterations for direct inversion of the iterative subspace

ntpr

var ntpr: Int = 10

print the progress of the minimization every ntpr steps

qmTheory

var qmTheory: String

level of theory to use for the QM region of the simulation (Hamiltonian)

scfConv

var scfConv: Double = 1.0E-10

self-consistent field convergence