iphasimulator.openmmscript_builder

Classes

OpenMMScriptBuilder

Build readable OpenMM workflow scripts for iPHAsimulator.

Module Contents

class iphasimulator.openmmscript_builder.OpenMMScriptBuilder(polymer_names=None, number_of_polymers=None, run_name='Test')

Build readable OpenMM workflow scripts for iPHAsimulator.

polymer_names = ['P3HB_10']

number_of_polymers = [25]

run_name = 'Test'

steps = []

add_minimization()

add_basic_NVT(total_steps=3000, temp=300, filename='NVT', save_restart=False, restart_name=None)

add_basic_NPT(total_steps=3000, temp=300, pressure=1, filename='NPT', save_restart=False, restart_name=None)

add_anneal_NVT(start_temp=300, max_temp=700, cycles=5, quench_rate=10, steps_per_cycle=500000, filename='anneal_NVT', save_restart=False, restart_name=None)

add_thermal_ramp(heating=True, ensemble='NPT', start_temp=300, max_temp=700, quench_rate=10, total_steps=100000, pressure=1, filename='thermal_ramp', save_restart=False, restart_name=None)

write_script(output_script)

to_script()