Partial Charge Electrostatics

Functions
void	tinker::echargeData (RcOp)
void	tinker::echarge (int vers)
void	tinker::echargeEwaldRecipSelf (int)

Variables
real *	tinker::pchg
	Magnitude of the partial charges (e-) of each atom. More...

Detailed Description

Function Documentation

echarge()

void tinker::echarge

(

int

vers

)

echargeData()

void tinker::echargeData

(

RcOp

)

echargeEwaldRecipSelf()

void tinker::echargeEwaldRecipSelf

(

int

)

Variable Documentation

pchg

real* tinker::pchg

extern

Magnitude of the partial charges (e-) of each atom.

Note

Unlike Tinker, where only non-zero charges will be stored, this array also includes zero charges.