Minimization Lesson, Input File

When you execute most of the commands in the Discover_3 module, you are actually building up a command input file, which is written to disk when the D_Run/Run command is executed. The command input file consists of a BTCL script that controls the Discover run.

This example file contains links to the complete descriptions of the BTCL commands. The BTCL language.

Default values that are not specified in the command input file are shown in the output file.

#BIOSYM btcl 3
#
#  Input File For Discover Generated By Insight Version 2.95.0
#  Date:	   Tue Nov  8 13:06:33 1994
#  Host Name: iris90  	Host Type: iris
#
begin
#
#  
#
minimize \
  iteration_limit = 300 movement_limit = 0.200 \
  sd \
    convergence = 1000.0 line_search_precision = 0.100 \
  cg \
    convergence = 10.0 method = polak \
    line_search_precision = 0.100 \
  newton \
    convergence = 0.001 method = bfgs \
    line_search_precision = 0.900 max_atoms = 200 \
  final_convergence = 0.001 \
  execute +before +after \
    command = {print output \
    +total_energy \
    +total_nonbond_energy \
    +coulomb_energy \
    +vdw_energy \
    +repulsive_vdw_energy \
    +dispersive_vdw_energy \
    +internal_energy \
    +bond_energy \
    +angle_energy \
    +torsion_energy \
    +oop_energy}
#
writeFile coordinate filename = .cor

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Minimization Lesson, Introduction Minimization Lesson, Lesson