use CHARMM energy conversion factor with new CHARMM pair styles (60c3f3d6) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_charmmfsw_coul_long.cpp

+11 −0

Original line number	Diff line number	Diff line
		@@ -25,6 +25,7 @@
		#include <string.h>
		#include "pair_lj_charmmfsw_coul_long.h"
		#include "atom.h"
		#include "update.h"
		#include "comm.h"
		#include "force.h"
		#include "kspace.h"
		@@ -61,6 +62,11 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)
		// short-range/long-range flag accessed by DihedralCharmmfsw

		dihedflag = 1;

		// switch qqr2e from LAMMPS value to CHARMM value

		if (strcmp(update->unit_style,"real") == 0)
		force->qqr2e = force->qqr2e_charmm_real;
		}

		/* ---------------------------------------------------------------------- */
		@@ -87,6 +93,11 @@ PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
		}
		if (ftable) free_tables();
		}

		// switch qqr2e back from CHARMM value to LAMMPS value

		if (strcmp(update->unit_style,"real") == 0)
		force->qqr2e = force->qqr2e_lammps_real;
		}

		/* ---------------------------------------------------------------------- */

+11 −0

Original line number	Diff line number	Diff line
		@@ -25,6 +25,7 @@
		#include <string.h>
		#include "pair_lj_charmmfsw_coul_charmmfsh.h"
		#include "atom.h"
		#include "update.h"
		#include "comm.h"
		#include "force.h"
		#include "neighbor.h"
		@@ -46,6 +47,11 @@ PairLJCharmmfswCoulCharmmfsh::PairLJCharmmfswCoulCharmmfsh(LAMMPS *lmp) :
		// short-range/long-range flag accessed by DihedralCharmmfsw

		dihedflag = 0;

		// switch qqr2e from LAMMPS value to CHARMM value

		if (strcmp(update->unit_style,"real") == 0)
		force->qqr2e = force->qqr2e_charmm_real;
		}

		/* ---------------------------------------------------------------------- */
		@@ -71,6 +77,11 @@ PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
		memory->destroy(lj14_4);
		}
		}

		// switch qqr2e back from CHARMM value to LAMMPS value

		if (strcmp(update->unit_style,"real") == 0)
		force->qqr2e = force->qqr2e_lammps_real;
		}

		/* ---------------------------------------------------------------------- */

+2 −0

Original line number	Diff line number	Diff line
		@@ -53,6 +53,8 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
		special_extra = 0;

		dielectric = 1.0;
		qqr2e_lammps_real = 332.06371; // these constants are toggled
		qqr2e_charmm_real = 332.0716; // by new CHARMM pair styles

		pair = NULL;
		bond = NULL;

+3 −0

Original line number	Diff line number	Diff line
		@@ -43,6 +43,9 @@ class Force : protected Pointers {
		double femtosecond; // 1 femtosecond in native units
		double qelectron; // 1 electron charge abs() in native units

		double qqr2e_lammps_real; // different versions of this constant
		double qqr2e_charmm_real; // used by new CHARMM pair styles

		int newton,newton_pair,newton_bond; // Newton's 3rd law settings

		class Pair *pair;

+1 −1

Original line number	Diff line number	Diff line
		@@ -154,7 +154,7 @@ void Update::set_units(const char *style)
		force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
		force->mv2d = 1.0 / 0.602214129;
		force->nktv2p = 68568.415;
		force->qqr2e = 332.06371;
		force->qqr2e = 332.06371; // see also force->qqr2d_lammps_real
		force->qe2f = 23.060549;
		force->vxmu2f = 1.4393264316e4;
		force->xxt2kmu = 0.1;