xnn.ffnn.common.frc.nonbond_to_sigma_eps#
- xnn.ffnn.common.frc.nonbond_to_sigma_eps(form, v1, v2, unit1=None, unit2=None)[source]#
Convert a nonbond row to
(sigma [Å], epsilon [kcal/mol]).- Parameters:
form (str) –
"sigma-eps","rmin-eps","eps-rmin","A-B"or"A/r-B/r"(the@typeof the section).v1 (float) – The two value columns as written.
v2 (float) – The two value columns as written.
unit1 (str, optional) – Their units when not the defaults (Å and kcal/mol for the sigma/rmin forms;
kcal/mol*Å^12/kcal/mol*Å^6forA-B).unit2 (str, optional) – Their units when not the defaults (Å and kcal/mol for the sigma/rmin forms;
kcal/mol*Å^12/kcal/mol*Å^6forA-B).
- Returns:
(sigma, epsilon).- Return type: