2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2008, The GROMACS development team.
6 * Copyright (c) 2010,2014, 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.
38 #ifndef GMX_LEGACYHEADERS_TYPES_QMMMREC_H
39 #define GMX_LEGACYHEADERS_TYPES_QMMMREC_H
41 #include "gromacs/legacyheaders/types/simple.h"
48 int nrQMatoms; /* total nr of QM atoms */
49 rvec *xQM; /* shifted to center of box */
50 int *indexQM; /* atom i = atom indexQM[i] in mdrun */
51 int *atomicnumberQM; /* atomic numbers of QM atoms */
52 real *QMcharges; /* atomic charges of QM atoms(ONIOM) */
54 int QMcharge; /* charge of the QM system */
55 int multiplicity; /* multipicity (no of unpaired eln) */
56 int QMmethod; /* see enums.h for all methods */
57 int QMbasis; /* see enums.h for all bases */
58 int nelectrons; /* total number of elecs in QM region*/
59 gmx_bool bTS; /* Optimize a TS, only steep, no md */
60 gmx_bool bOPT; /* Optimize QM subsys, only steep, no md */
61 gmx_bool *frontatoms; /* qm atoms on the QM side of a QM-MM bond */
62 /* Gaussian specific stuff */
63 int nQMcpus; /* no. of CPUs used for the QM calc. */
64 int QMmem; /* memory for the gaussian calc. */
65 int accuracy; /* convergence criterium (E(-x)) */
66 gmx_bool cpmcscf; /* using cpmcscf(l1003)*/
70 char *orca_basename; /* basename for I/O with orca */
71 char *orca_dir; /* directory for ORCA */
74 /* Surface hopping stuff */
75 gmx_bool bSH; /* surface hopping (diabatic only) */
76 real SAon; /* at which energy gap the SA starts */
77 real SAoff; /* at which energy gap the SA stops */
78 int SAsteps; /* stepwise switchinng on the SA */
79 int SAstep; /* current state of SA */
91 int nrMMatoms; /* nr of MM atoms, updated every step*/
92 rvec *xMM; /* shifted to center of box */
93 int *indexMM; /* atom i = atom indexMM[I] in mdrun */
94 real *MMcharges; /* MM point charges in std QMMM calc.*/
96 int *MMatomtype; /* only important for semi-emp. */
98 /* gaussian specific stuff */
105 int QMMMscheme; /* ONIOM (multi-layer) or normal */
106 int nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
107 t_QMrec **qm; /* atoms and run params for each QM group */
108 t_MMrec *mm; /* there can only be one MM subsystem ! */