2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
43 #include "types/commrec.h"
49 /* Ewald related stuff */
52 init_ewald_tab(ewald_tab_t *et, const t_inputrec *ir,
54 /* initialize the ewald table (as found in the t_forcerec) */
57 calc_ewaldcoeff_q(real rc, real dtol);
58 /* Determines the Ewald parameter, both for Ewald and PME */
60 extern real calc_ewaldcoeff_lj(real rc, real dtol);
61 /* Determines the Ewald parameters for LJ-PME */
64 do_ewald(t_inputrec *ir,
66 real chargeA[], real chargeB[],
68 t_commrec *cr, int natoms,
69 matrix lrvir, real ewaldcoeff,
70 real lambda, real *dvdlambda,
72 /* Do an Ewald calculation for the long range electrostatics. */
75 ewald_LRcorrection(int start, int end,
76 t_commrec *cr, int thread, t_forcerec *fr,
77 real *chargeA, real *chargeB,
79 real *sigmaA, real *sigmaB,
80 real *sigma3A, real *sigma3B,
81 gmx_bool calc_excl_corr,
82 t_blocka *excl, rvec x[],
83 matrix box, rvec mu_tot[],
84 int ewald_geometry, real epsilon_surface,
85 rvec *f, tensor vir_q, tensor vir_lj,
86 real *Vcorr_q, real *Vcorr_lj,
87 real lambda_q, real lambda_lj,
88 real *dvdlambda_q, real *dvdlambda_lj);
89 /* Calculate the Long range correction to the Ewald sums,
90 * electrostatic and/or LJ, due to excluded pairs and/or
91 * surface dipole terms.
95 ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
96 real *dvdlambda, tensor vir);
97 /* Calculate the Long range correction to the Ewald sum,
98 * due to a net system charge.
99 * Should only be called on one thread.