spring_model_config.ini

[Main]

INITIAL_STRUCTURE_PATH = ../model/init_str.pdb
FORCEFIELD_PATH = forcefields/classic_sm_ff.xml

POL_USE_HARMONIC_BOND = True
POL_HARMONIC_BOND_R0 = 0.1 nanometer
POL_HARMONIC_BOND_K = 20000.0
POL_USE_CONSTRAINTS = False
POL_CONSTRAINT_DISTANCE = 0.1 nanometer

POL_USE_HARMONIC_ANGLE = True
POL_HARMONIC_ANGLE_K = 100.0

EV_USE_EXCLUDED_VOLUME = True
EV_EPSILON = 2.86
EV_SIGMA = 0.5 nanometer

HR_USE_HARMONIC_RESTRAINTS = True
HR_RESTRAINTS_PATH = ../model/restraints.rst
HR_USE_FLAT_BOTTOM_FORCE = False
HR_R0_PARAM = 0.05 nanometer
HR_K_PARAM = 30000.0
HR_K_SCALE = 1.0

SC_USE_SPHERICAL_CONTAINER = False
SC_CENTER_X = 0
SC_CENTER_Y = 0
SC_CENTER_Z = 0
SC_RADIUS =  10
SC_SCALE = 1000

MINIMIZE = True
MINIMIZED_FILE = ../model/min_str.pdb

SIM_RUN_SIMULATION = False