gmx::ElectricFieldModuleInfo Struct Reference

#include <gromacs/applied_forces/electricfield.h>

Description

Information about the electric-field module.

Provides name and method to create a electric-field module.

Static Public Member Functions
static std::unique_ptr< IMDModule >	create ()
	Creates a module for an external electric field. More...

Static Public Attributes
static constexpr std::string_view	sc_name = "electric-field"
	The name of the module.

Member Function Documentation

std::unique_ptr< IMDModule > gmx::ElectricFieldModuleInfo::create ( )

static

Creates a module for an external electric field.

The returned class describes the time dependent electric field that can be applied to all charges in a simulation. The field is described by the following: E(t) = A cos(omega*(t-t0))*exp(-sqr(t-t0)/(2.0*sqr(sigma))); If sigma = 0 there is no pulse and we have instead E(t) = A cos(omega*t)

force is kJ mol^-1 nm^-1 = e * kJ mol^-1 nm^-1 / e

WARNING: There can be problems with the virial. Since the field is not self-consistent this is unavoidable. For neutral molecules the virial is correct within this approximation. For neutral systems with many charged molecules the error is small. But for systems with a net charge or a few charged molecules the error can be significant when the field is high. Solution: implement a self-consistent electric field into PME.

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The documentation for this struct was generated from the following files:

• src/gromacs/applied_forces/electricfield.h
• src/gromacs/applied_forces/electricfield.cpp