예제 #1
0
 def_bonded  ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0,0,          cross_bond_bond ),
 def_bonded  ("CROSS_BOND_ANGLE","BA-Cross",   3, 4, 0,0,          cross_bond_angle ),
 def_angle   ("UREY_BRADLEY","U-B",          3, 4, 0,  0,          urey_bradley ),
 def_angle   ("QANGLES","Quartic Angles",    3, 6, 0,  eNR_QANGLES, quartic_angles ),
 def_bondedt ("TABANGLES", "Tab. Angles",    3, 2, 2,  eNR_TABANGLES, tab_angles ),
 def_bonded  ("PDIHS",    "Proper Dih.",     4, 3, 3,  eNR_PROPER, pdihs         ),
 def_bonded  ("RBDIHS",   "Ryckaert-Bell.",  4, 6, 6,  eNR_RB, rbdihs            ),
 def_bonded  ("FOURDIHS", "Fourier Dih.",    4, 4, 4,  eNR_FOURDIH, rbdihs       ),
 def_bonded  ("IDIHS",    "Improper Dih.",   4, 2, 2,  eNR_IMPROPER,idihs        ),
 def_bonded  ("PIDIHS",   "Improper Dih.",   4, 3, 3,  eNR_PROPER, pdihs         ),
 def_bondedt ("TABDIHS", "Tab. Dih.",        4, 2, 2,  eNR_TABDIHS, tab_dihs     ),
 def_bonded  ("CMAP",  "CMAP Dih.",          5, -1, -1,  eNR_CMAP,   unimplemented ),
 def_bonded  ("GB12",     "GB 1-2 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 def_bonded  ("GB13",     "GB 1-3 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 def_bonded  ("GB14",     "GB 1-4 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 def_nofc    ("GBPOL",    "GB Polarization" ),
 def_nofc    ("NPSOLVATION", "Nonpolar Sol." ),
 def_bondedz ("LJ14",     "LJ-14",           2, 2, 2,  eNR_NB14,   unimplemented ),
 def_nofc    ("COUL14",   "Coulomb-14"                                           ),
 def_bondedz ("LJC14_Q",  "LJC-14 q",        2, 5, 0,  eNR_NB14,   unimplemented ),
 def_bondedz ("LJC_NB",   "LJC Pairs NB",    2, 4, 0,  eNR_NB14,   unimplemented ),
 def_nb      ("LJ_SR",    "LJ (SR)",         2, 2                                ),
 def_nb      ("BHAM",     "Buck.ham (SR)",   2, 3                                ),
 def_nofc    ("LJ_LR",    "LJ (LR)"                                              ),
 def_nofc    ("BHAM_LR",  "Buck.ham (LR)"                                        ),
 def_nofc    ("DISPCORR", "Disper. corr."                                        ),
 def_nofc    ("COUL_SR",  "Coulomb (SR)"                                         ),
 def_nofc    ("COUL_LR",  "Coulomb (LR)"                                         ),
 def_nofc    ("RF_EXCL",  "RF excl."                                             ),
 def_nofc    ("COUL_RECIP", "Coul. recip."                                       ),
 def_nofc    ("DPD",      "DPD"                                                  ),
예제 #2
0
파일: ifunc.c 프로젝트: yuduy/gromacs
 def_angle   ("UREY_BRADLEY", "U-B",          3, 4, 4,  0,          urey_bradley ),
 def_angle   ("QANGLES", "Quartic Angles",    3, 6, 0,  eNR_QANGLES, quartic_angles ),
 def_bondedt ("TABANGLES", "Tab. Angles",    3, 2, 2,  eNR_TABANGLES, tab_angles ),
 def_bonded  ("PDIHS",    "Proper Dih.",     4, 3, 3,  eNR_PROPER, pdihs         ),
 def_bonded  ("RBDIHS",   "Ryckaert-Bell.",  4, 6, 6,  eNR_RB, rbdihs            ),
 def_bonded  ("RESTRDIHS",  "Restricted Dih.",     4, 2, 2,  eNR_PROPER,  restrdihs),
 def_bonded  ("CBTDIHS",   "CBT Dih.",  4, 6, 6,  eNR_RB, cbtdihs            ),
 def_bonded  ("FOURDIHS", "Fourier Dih.",    4, 4, 4,  eNR_FOURDIH, rbdihs       ),
 def_bonded  ("IDIHS",    "Improper Dih.",   4, 2, 2,  eNR_IMPROPER, idihs        ),
 def_bonded  ("PIDIHS",   "Improper Dih.",   4, 3, 3,  eNR_IMPROPER, pdihs       ),
 def_bondedt ("TABDIHS", "Tab. Dih.",        4, 2, 2,  eNR_TABDIHS, tab_dihs     ),
 def_bonded  ("CMAP",  "CMAP Dih.",          5, -1, -1,  eNR_CMAP,   unimplemented ),
 def_bonded  ("GB12",     "GB 1-2 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 def_bonded  ("GB13",     "GB 1-3 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 def_bonded  ("GB14",     "GB 1-4 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 def_nofc    ("GBPOL",    "GB Polarization" ),
 def_nofc    ("NPSOLVATION", "Nonpolar Sol." ),
 def_bondedz ("LJ14",     "LJ-14",           2, 2, 2,  eNR_NB14,   unimplemented ),
 def_nofc    ("COUL14",   "Coulomb-14"                                           ),
 def_bondedz ("LJC14_Q",  "LJC-14 q",        2, 5, 0,  eNR_NB14,   unimplemented ),
 def_bondedz ("LJC_NB",   "LJC Pairs NB",    2, 4, 0,  eNR_NB14,   unimplemented ),
 def_nb      ("LJ_SR",    "LJ (SR)",         2, 2                                ),
 def_nb      ("BHAM",     "Buck.ham (SR)",   2, 3                                ),
 def_nofc    ("LJ_LR",    "LJ (LR)"                                              ),
 def_nofc    ("BHAM_LR",  "Buck.ham (LR)"                                        ),
 def_nofc    ("DISPCORR", "Disper. corr."                                        ),
 def_nofc    ("COUL_SR",  "Coulomb (SR)"                                         ),
 def_nofc    ("COUL_LR",  "Coulomb (LR)"                                         ),
 def_nofc    ("RF_EXCL",  "RF excl."                                             ),
 def_nofc    ("COUL_RECIP", "Coul. recip."                                       ),
 def_nofc    ("LJ_RECIP", "LJ recip."                                            ),