diff --git a/src/USER-FEP/Install.sh b/src/USER-FEP/Install.sh
index 695d2baf69c056172a18d82e269d261247a6e4eb..f6535f48175dd8d699e94b5e3589e4fc069951f3 100644
--- a/src/USER-FEP/Install.sh
+++ b/src/USER-FEP/Install.sh
@@ -46,8 +46,6 @@ action pair_lj_cut_soft.cpp
action pair_lj_cut_soft.h
action pair_lj_cut_tip4p_long_soft.cpp pppm_tip4p.cpp
action pair_lj_cut_tip4p_long_soft.h pppm_tip4p.cpp
-action pair_morse_soft.cpp
-action pair_morse_soft.h
action pair_tip4p_long_soft.cpp pppm_tip4p.cpp
action pair_tip4p_long_soft.h pppm_tip4p.cpp
diff --git a/src/USER-FEP/README b/src/USER-FEP/README
index 8c942a90d8d667fbc3e702aece4eb9ca275f3de0..967f8e6efe9bdfd784d6fd8a4b70a59f35b1081b 100644
--- a/src/USER-FEP/README
+++ b/src/USER-FEP/README
@@ -11,8 +11,3 @@ There are auxiliary tools for using this package in tools/fep.
The person who created this package is Agilio Padua at Université
Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr)
Contact him directly if you have questions.
-
-Pair style morse/soft was contributed by Stefan Paquay, s.paquay at tue.nl
-Applied Physics/Theory of Polymers and Soft Matter,
-Eindhoven University of Technology (TU/e), The Netherlands
-Contact him in case of problems with this pair style.
diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp
deleted file mode 100644
index 9b0080788e209a78dd63e61501531553ddb3fac6..0000000000000000000000000000000000000000
--- a/src/USER-FEP/pair_morse_soft.cpp
+++ /dev/null
@@ -1,350 +0,0 @@
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <string.h>
-#include "pair_morse_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ----------------------------------------------------------------------
- Contributing author: Stefan Paquay (TU/e)
-------------------------------------------------------------------------- */
-
-/* ---------------------------------------------------------------------- */
-
-PairMorseSoft::~PairMorseSoft()
-{
- if(allocated){
- memory->destroy(lambda);
- }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMorseSoft::compute(int eflag, int vflag)
-{
- int i,j,ii,jj,inum,jnum,itype,jtype;
- double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
- double rsq,r,dr,dexp,factor_lj;
- double dp,la,Vp,Vp2,Vpp;
-
- int *ilist,*jlist,*numneigh,**firstneigh;
-
- evdwl = 0.0;
- if (eflag || vflag) ev_setup(eflag,vflag);
- else evflag = vflag_fdotr = 0;
-
- double **x = atom->x;
- double **f = atom->f;
- int *type = atom->type;
- int nlocal = atom->nlocal;
- double *special_lj = force->special_lj;
- int newton_pair = force->newton_pair;
-
- inum = list->inum;
- ilist = list->ilist;
- numneigh = list->numneigh;
- firstneigh = list->firstneigh;
-
- // loop over neighbors of my atoms
-
- for (ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- xtmp = x[i][0];
- ytmp = x[i][1];
- ztmp = x[i][2];
- itype = type[i];
- jlist = firstneigh[i];
- jnum = numneigh[i];
-
- for (jj = 0; jj < jnum; jj++) {
- j = jlist[jj];
- factor_lj = special_lj[sbmask(j)];
- j &= NEIGHMASK;
-
- delx = xtmp - x[j][0];
- dely = ytmp - x[j][1];
- delz = ztmp - x[j][2];
- rsq = delx*delx + dely*dely + delz*delz;
- jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r = sqrt(rsq);
- dr = r - r0[itype][jtype];
- dexp = exp(alpha[itype][jtype] * dr); // Careful, 1/(original thing)!
-
- la = 1.0 - lambda[itype][jtype];
- la *= la;
- la *= alpha[itype][jtype];
-
- Vp = 1.0 / ( la + dexp );
- Vpp = alpha[itype][jtype]*dexp;
- Vp2 = Vp*Vp;
-
- dp = d0[itype][jtype]*pow(lambda[itype][jtype],power);
-
- fpair = dp*2.0*Vp2*( Vp - 1.0 );
- fpair *= factor_lj*Vpp/r;
-
- f[i][0] += delx*fpair;
- f[i][1] += dely*fpair;
- f[i][2] += delz*fpair;
- if (newton_pair || j < nlocal) {
- f[j][0] -= delx*fpair;
- f[j][1] -= dely*fpair;
- f[j][2] -= delz*fpair;
- }
-
- if (eflag) {
- evdwl = dp*Vp*(Vp - 2.0);
- evdwl *= factor_lj;
- }
-
- if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
- }
- }
- }
-
- if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
- allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairMorseSoft::allocate()
-{
- PairMorse::allocate();
- int n = atom->ntypes;
- memory->create(lambda,n+1,n+1,"pair:lambda");
-
-}
-
-/* ----------------------------------------------------------------------
- set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairMorseSoft::coeff(int narg, char **arg)
-{
- if (narg < 6 || narg > 7) error->all(FLERR,"Incorrect args for pair coefficients");
- if (!allocated) allocate();
-
- int ilo,ihi,jlo,jhi;
- force->bounds(arg[0],atom->ntypes,ilo,ihi);
- force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
- double d0_one = force->numeric(FLERR,arg[2]);
- double alpha_one = force->numeric(FLERR,arg[3]);
- double r0_one = force->numeric(FLERR,arg[4]);
- double lambda_one = force->numeric(FLERR,arg[5]);
-
- double cut_one = cut_global;
- if (narg == 7) cut_one = force->numeric(FLERR,arg[6]);
-
- int count = 0;
- for (int i = ilo; i <= ihi; i++) {
- for (int j = MAX(jlo,i); j <= jhi; j++) {
- d0[i][j] = d0_one;
- alpha[i][j] = alpha_one;
- r0[i][j] = r0_one;
- lambda[i][j] = lambda_one;
- cut[i][j] = cut_one;
- setflag[i][j] = 1;
- count++;
- }
- }
-
- if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
- Set global stuff.
-------------------------------------------------------------------------- */
-
-void PairMorseSoft::settings(int narg, char **arg)
-{
- if (narg != 3) error->all(FLERR,"Illegal pair_style command");
-
- power = force->inumeric(FLERR,arg[0]);
- scale = force->numeric(FLERR,arg[1]);
- cut_global = force->numeric(FLERR,arg[2]);
-
- // reset cutoffs that have been explicitly set
-
- if (allocated) {
- int i,j;
- for (i = 1; i <= atom->ntypes; i++)
- for (j = i+1; j <= atom->ntypes; j++)
- if (setflag[i][j]) cut[i][j] = cut_global;
- }
-}
-
-
-/* ----------------------------------------------------------------------
- init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairMorseSoft::init_one(int i, int j)
-{
- if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-
- morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
-
- if (offset_flag) {
- double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
- offset[i][j] = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
- } else offset[i][j] = 0.0;
-
- d0[j][i] = d0[i][j];
- alpha[j][i] = alpha[i][j];
- r0[j][i] = r0[i][j];
- morse1[j][i] = morse1[i][j];
- lambda[j][i] = lambda[i][j];
- offset[j][i] = offset[i][j];
-
- return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
- proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairMorseSoft::write_restart(FILE *fp)
-{
- write_restart_settings(fp);
-
- int i,j;
- for (i = 1; i <= atom->ntypes; i++) {
- for (j = i; j <= atom->ntypes; j++) {
- fwrite(&setflag[i][j],sizeof(int),1,fp);
- if (setflag[i][j]) {
- fwrite(&d0[i][j],sizeof(double),1,fp);
- fwrite(&alpha[i][j],sizeof(double),1,fp);
- fwrite(&r0[i][j],sizeof(double),1,fp);
- fwrite(&lambda[i][j],sizeof(double),1,fp);
- fwrite(&cut[i][j],sizeof(double),1,fp);
- }
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairMorseSoft::read_restart(FILE *fp)
-{
- read_restart_settings(fp);
-
- allocate();
-
- int i,j;
- int me = comm->me;
- for (i = 1; i <= atom->ntypes; i++) {
- for (j = i; j <= atom->ntypes; j++) {
- if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
- MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
- if (setflag[i][j]) {
- if (me == 0) {
- fread(&d0[i][j],sizeof(double),1,fp);
- fread(&alpha[i][j],sizeof(double),1,fp);
- fread(&r0[i][j],sizeof(double),1,fp);
- fread(&lambda[i][j],sizeof(double),1,fp);
- fread(&cut[i][j],sizeof(double),1,fp);
- }
- MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
- }
- }
- }
-}
-
-
-/* ----------------------------------------------------------------------
- proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairMorseSoft::write_data(FILE *fp)
-{
- for (int i = 1; i <= atom->ntypes; i++)
- fprintf(fp,"%d %g %g %g %g\n",i,d0[i][i],alpha[i][i],r0[i][i],
- lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
- proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairMorseSoft::write_data_all(FILE *fp)
-{
- for (int i = 1; i <= atom->ntypes; i++)
- for (int j = i; j <= atom->ntypes; j++)
- fprintf(fp,"%d %g %g %g %g\n",i,d0[i][j],alpha[i][j],r0[i][j],
- lambda[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairMorseSoft::single(int i, int j, int itype, int jtype, double rsq,
- double factor_coul, double factor_lj,
- double &fforce)
-{
- double r,dr,dexp,phi;
- double dp,la,Vp,Vp2,Vpp;
-
- r = sqrt(rsq);
- dr = r - r0[itype][jtype];
- dexp = exp(alpha[itype][jtype] * dr); // Careful, 1/(the original thing)!
-
- la = 1.0 - lambda[itype][jtype];
- la *= la;
- la *= alpha[itype][jtype];
-
- Vp = 1.0 / ( la + dexp );
- Vpp = alpha[itype][jtype]*dexp;
- Vp2 = Vp*Vp;
-
- dp = d0[itype][jtype]*pow(lambda[itype][jtype],power);
-
- fforce = dp*2.0*Vp2*( Vp - 1.0 );
- fforce *= factor_lj*Vpp;
-
- phi = dp*Vp*(Vp - 2.0);
-
- return factor_lj*phi;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairMorseSoft::extract(const char *str, int &dim)
-{
- dim = 2;
- if (strcmp(str,"d0") == 0) return (void *) d0;
- if (strcmp(str,"r0") == 0) return (void *) r0;
- if (strcmp(str,"alpha") == 0) return (void *) alpha;
- if (strcmp(str,"lambda") == 0) return (void *) lambda;
- return NULL;
-}
diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h
deleted file mode 100644
index d7be3774832439cb03019d49c3da75e903ab14a2..0000000000000000000000000000000000000000
--- a/src/USER-FEP/pair_morse_soft.h
+++ /dev/null
@@ -1,59 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-/* ----------------------------------------------------------------------
- Contributing author: Stefan Paquay (Eindhoven University of Technology)
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(morse/soft,PairMorseSoft)
-
-#else
-
-#ifndef LMP_PAIR_MORSE_SOFT_H
-#define LMP_PAIR_MORSE_SOFT_H
-
-#include "pair_morse.h"
-
-namespace LAMMPS_NS {
-
-class PairMorseSoft : public PairMorse {
- public:
- PairMorseSoft(class LAMMPS *lmp) : PairMorse(lmp) {};
- virtual ~PairMorseSoft();
- virtual void compute(int, int);
-
- virtual void settings(int, char **);
- virtual void coeff(int, char **);
- virtual double init_one(int, int);
- virtual void write_restart(FILE *);
- virtual void read_restart(FILE *);
-
- void write_data(FILE *);
- void write_data_all(FILE *);
- virtual double single(int, int, int, int, double, double, double, double &);
- void *extract(const char *, int &);
-
- protected:
- double **lambda;
-
- int power;
- double scale;
-
- void allocate();
-};
-
-}
-
-#endif
-#endif