*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
{ "Virtual Site 4fd", 110 },
{ "Virtual Site 4fdn", 254 },
{ "Virtual Site N", 15 },
- { "Mixed Generalized Born stuff", 10 }
+ { "Mixed Generalized Born stuff", 10 },
+ { "CMAP", 1700 }, // Estimate!
+ { "Urey-Bradley", 183 },
+ { "Cross-Bond-Bond", 163 },
+ { "Cross-Bond-Angle", 163 }
};
static void pr_two(FILE *out, int c, int i)
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
eNR_VSITE2, eNR_VSITE3, eNR_VSITE3FD,
eNR_VSITE3FAD, eNR_VSITE3OUT, eNR_VSITE4FD,
eNR_VSITE4FDN, eNR_VSITEN, eNR_GB,
- eNR_CMAP,
+ eNR_CMAP, eNR_UREY_BRADLEY, eNR_CROSS_BOND_BOND,
+ eNR_CROSS_BOND_ANGLE,
eNRNB
};
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
def_angle ("G96ANGLES", "G96Angle", 3, 2, 2, eNR_ANGLES, g96angles ),
def_angle ("RESTRANGLES", "Restricted Angles", 3, 2, 2, eNR_ANGLES, restrangles),
def_angle ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2, eNR_LINEAR_ANGLES, linear_angles ),
- 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, 4, 0, urey_bradley ),
+ def_bonded ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0, eNR_CROSS_BOND_BOND, cross_bond_bond ),
+ def_bonded ("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0, eNR_CROSS_BOND_ANGLE, cross_bond_angle ),
+ def_angle ("UREY_BRADLEY", "U-B", 3, 4, 4, eNR_UREY_BRADLEY, 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_nofc ("COUL_RECIP", "Coul. recip." ),
def_nofc ("LJ_RECIP", "LJ recip." ),
def_nofc ("DPD", "DPD" ),
- def_bondnb ("POLARIZATION", "Polarization", 2, 1, 0, 0, polarize ),
+ def_bondnb ("POLARIZATION", "Polarization", 2, 1, 0, eNR_POLARIZE, polarize ),
def_bonded ("WATERPOL", "Water Pol.", 5, 6, 0, eNR_WPOL, water_pol ),
def_bonded ("THOLE", "Thole Pol.", 4, 3, 0, eNR_THOLE, thole_pol ),
- def_bondnb ("ANHARM_POL", "Anharm. Pol.", 2, 3, 0, 0, anharm_polarize ),
+ def_bondnb ("ANHARM_POL", "Anharm. Pol.", 2, 3, 0, eNR_ANHARM_POL, anharm_polarize ),
def_bonded ("POSRES", "Position Rest.", 1, 3, 3, eNR_POSRES, unimplemented ),
def_bonded ("FBPOSRES", "Flat-bottom posres", 1, 3, 0, eNR_FBPOSRES, unimplemented ),
def_bonded ("DISRES", "Dis. Rest.", 2, 6, 0, eNR_DISRES, ta_disres ),