Computational forcefield

Usage

• Searches by name if the node doesn't exist it creates it otherwise updates it
• Idempotent operation

from cript import *

comp_forcefield= ComputationalForcefield(key="mmff", building_block="atom")
mat1=Material(name="col1", computational_forcefield=comp_forcefield)

proj = Project(
    name="Change Project Name",
    material=[mat1]
)

print(proj)

Attributes

attribute	type	example	description	required	vocab
key	str	CHARMM27	type of forcefield	True	Name
building_block	str	atom	type of building block	True	Name
coarse_grained_mapping	str	SC3 beads in MARTINI forcefield	atom to beads mapping
implicit_solvent	str	water	Name of implicit solvent
source	str	package in GROMACS	source of forcefield
description	str	OPLS forcefield with partial charges calculated via the LBCC algorithm	description of the forcefield and any modifications that have been added
data	Data		details of mapping schema and forcefield parameters
citation	list[Citation]		reference to a book, paper, or scholarly work

Delete

Generic Deletion