forked from tbereau/peptideB
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathmyconfig.h
115 lines (96 loc) · 3.46 KB
/
myconfig.h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
/** \file myconfig.h
This is a sample for the file myconfig.h.
Uncomment any of the following lines to myconfig.h to activate
the corresponding feature of Espresso. It is recommended to turn
only those features on that you actually need to optimize the
performance of Espresso for your problem. For details on these
features see the user's guide, Sec. 2.6 "Configuration options".
To access the information on the compilation status of the code
you are working with in your Espresso Tcl-script, use the
corresponding \ref tcl_features "Tcl-commands".
If you add a new feature to Espresso, you also have to add the
corresponding lines in the function \ref compilation_callback and
to add documentation in <tt>doc/text/features.doc</tt>.
<b>Responsible:</b>
<a href="mailto:[email protected]">Axel</a>
*/
/**********************************************************************/
/* general core features */
/**********************************************************************/
#define PARTIAL_PERIODIC
/* #define ELECTROSTATICS */
/* #define ROTATION */
#define EXTERNAL_FORCES
#define CONSTRAINTS
#define MASS
#define EXCLUSIONS
#define COMFORCE
#define COMFIXED
#define MOLFORCES
/* #define BOND_CONSTRAINT */
/* #define MODES */
/**********************************************************************/
/* integrator features */
/**********************************************************************/
/* #define NEMD */
#define NPT
#define DPD
/**********************************************************************/
/* interactions */
/**********************************************************************/
#define TABULATED
#define LENNARD_JONES
#define SMOOTH_STEP
/* #define BMHTF_NACL */
/* #define LJ_WARN_WHEN_CLOSE */
/* #define MORSE */
/* #define LJCOS */
/* #define LJCOS2 */
#define LJ_ANGLE
#define LENNARD_JONES_GENERIC
/* #define BUCKINGHAM */
/* #define SOFT_SPHERE */
/* #define INTER_DPD */
/* #define INTER_RF */
/* Note: Activate ONLY ONE bonded angle potential out of the following! */
#define BOND_ANGLE_HARMONIC
/* #define BOND_ANGLE_COSINE */
/* #define BOND_ANGLE_COSSQUARE */
/* activate the old dihedral form. Only uncomment this if you need
to run old code using the previous phase definition. */
/* #define OLD_DIHEDRAL */
/**********************************************************************/
/* debugging */
/**********************************************************************/
/* #define ADDITIONAL_CHECKS */
/* #define COMM_DEBUG */
/* #define EVENT_DEBUG */
/* #define INTEG_DEBUG */
/* #define CELL_DEBUG */
/* #define GHOST_DEBUG */
/* #define LATTICE_DEBUG */
/* #define HALO_DEBUG */
/* #define GRID_DEBUG */
/* #define VERLET_DEBUG */
/* #define PARTICLE_DEBUG */
/* #define P3M_DEBUG */
/* #define EWALD_DEBUG */
/* #define FFT_DEBUG */
/* #define RANDOM_DEBUG */
/* #define FORCE_DEBUG */
/* #define THERMO_DEBUG */
/* #define LJ_DEBUG */
/* #define MORSE_DEBUG */
/* #define ESR_DEBUG */
/* #define ESK_DEBUG */
/* #define FENE_DEBUG */
/* #define GHOST_FORCE_DEBUG */
/* #define ONEPART_DEBUG 1 */
/* #define STAT_DEBUG */
/* #define POLY_DEBUG */
/* #define MOLFORCES_DEBUG */
/* #define MEM_DEBUG */
/* #define MAGGS_DEBUG */
/* #define ASYNC_BARRIER */
/* #define MPI_CORE */
/* #define FORCE_CORE */