gmx::PlainPairlistRanges Class Reference

#include <gromacs/mdrunutility/plainpairlistranges.h>

Description

Gathers pairlist range requests from different MDModules.

Public Member Functions
	PlainPairlistRanges (const gmx_mtop_t &mtop, const t_inputrec &inputrec)
	Constructor.
std::optional< real >	rmsdDistance () const
void	addRange (real range)
ArrayRef< const real >	ranges () const
	Returns the list of requested ranges.

Member Function Documentation

void gmx::PlainPairlistRanges::addRange

(

real

range

)

Adds a range request for the plain pairlist

Parameters

[in]

range

The range of the pairlist in nm, should be > 0 (throws otherwise)

std::optional< real > gmx::PlainPairlistRanges::rmsdDistance

(

)

const

Returns the, optional, RMS change of pair distances over the pairlist lifetime

With dynamics and a constant ensemble temperature, returns the RMS change of pair distances over the pairlist lifetime. This is computed as: lifetime * sqrt(2 * kT * avInvMass), where avInvMass is the average inverse mass over all particles with mass. With free-energy calculations the lowest mass from the A and B states is used. This rmsdDistance can be used to set the pairlist buffer. A value of 2*rmsdDistance is recommended.

With energy minimization 0 is returned to indicate negligible displacement.

Otherwise no value is returned.

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

• src/gromacs/mdrunutility/plainpairlistranges.h
• src/gromacs/mdrunutility/plainpairlistranges.cpp