1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef PAIR_CLASS 15 // clang-format off 16 PairStyle(hbond/dreiding/lj,PairHbondDreidingLJ); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PAIR_HBOND_DREIDING_LJ_H 21 #define LMP_PAIR_HBOND_DREIDING_LJ_H 22 23 #include "pair.h" 24 25 namespace LAMMPS_NS { 26 27 class PairHbondDreidingLJ : public Pair { 28 public: 29 PairHbondDreidingLJ(class LAMMPS *); 30 virtual ~PairHbondDreidingLJ(); 31 virtual void compute(int, int); 32 void settings(int, char **); 33 virtual void coeff(int, char **); 34 virtual void init_style(); 35 double init_one(int, int); 36 virtual double single(int, int, int, int, double, double, double, double &); 37 38 protected: 39 double cut_inner_global, cut_outer_global, cut_angle_global; 40 int ap_global; 41 42 struct Param { 43 double epsilon, sigma; 44 double lj1, lj2, lj3, lj4; 45 double d0, alpha, r0; 46 double morse1; 47 double denom_vdw; 48 double cut_inner, cut_outer, cut_innersq, cut_outersq, cut_angle, offset; 49 int ap; 50 }; 51 52 Param *params; // parameter set for an I-J-K interaction 53 int nparams; // number of parameters read 54 int maxparam; 55 56 int *donor; // 1 if this type is ever a donor, else 0 57 int *acceptor; // 1 if this type is ever an acceptor, else 0 58 int ***type2param; // mapping from D,A,H to params, -1 if no map 59 60 void allocate(); 61 }; 62 63 } // namespace LAMMPS_NS 64 65 #endif 66 #endif 67 68 /* ERROR/WARNING messages: 69 70 E: Illegal ... command 71 72 Self-explanatory. Check the input script syntax and compare to the 73 documentation for the command. You can use -echo screen as a 74 command-line option when running LAMMPS to see the offending line. 75 76 E: Incorrect args for pair coefficients 77 78 Self-explanatory. Check the input script or data file. 79 80 E: Pair inner cutoff >= Pair outer cutoff 81 82 The specified cutoffs for the pair style are inconsistent. 83 84 E: Pair style hbond/dreiding requires molecular system 85 86 Self-explanatory. 87 88 E: Pair style hbond/dreiding requires atom IDs 89 90 Self-explanatory. 91 92 E: Pair style hbond/dreiding requires an atom map, see atom_modify 93 94 Self-explanatory. 95 96 E: Pair style hbond/dreiding requires newton pair on 97 98 See the newton command for details. 99 100 E: No pair hbond/dreiding coefficients set 101 102 Self-explanatory. 103 104 */ 105