3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
11 * Copyright (c) 1991-2001
12 * BIOSON Research Institute, Dept. of Biophysical Chemistry
13 * University of Groningen, The Netherlands
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
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30 * Do check out http://www.gromacs.org , or mail us at gromacs@gromacs.org .
33 * Good ROcking Metal Altar for Chronical Sinners
39 /* Oh my god, it's full of loops!
40 * There are quite a few innerloops, so they have been given numbers
41 * instead of names. The first figure is the coulomb alternative, the
42 * second vdw, the third the solvent opt and finally the fourth free
43 * energy. 0 implies no, none or turned off. The other figugures mean:
46 * 1st Coul Normal Reaction-field Table
47 * 2nd Vdw Lennard-Jones Buckingham Table Bham-table
48 * 3rd Sol General solvent Water Water-Water
49 * 4th FreeEner Lambda Softcore
52 #define eNR_INLNONE -1
55 eNR_INL0100, eNR_INL0110,
56 eNR_INL0200, eNR_INL0210,
57 eNR_INL0300, eNR_INL0310,
58 eNR_INL0301, eNR_INL0302,
59 eNR_INL0400, eNR_INL0410,
60 eNR_INL0401, eNR_INL0402, eNR_INL1000, eNR_INL1010,
61 eNR_INL1020, eNR_INL1030, eNR_INL1100, eNR_INL1110, eNR_INL1120,
62 eNR_INL1130, eNR_INL1200, eNR_INL1210, eNR_INL1220, eNR_INL1230,
63 eNR_INL1300, eNR_INL1310, eNR_INL1320, eNR_INL1330, eNR_INL1400,
64 eNR_INL1410, eNR_INL1420, eNR_INL1430, eNR_INL2000, eNR_INL2010,
65 eNR_INL2020, eNR_INL2030, eNR_INL2100, eNR_INL2110, eNR_INL2120,
66 eNR_INL2130, eNR_INL2200, eNR_INL2210, eNR_INL2220, eNR_INL2230,
67 eNR_INL2300, eNR_INL2310, eNR_INL2320, eNR_INL2330, eNR_INL2400,
68 eNR_INL2410, eNR_INL2420, eNR_INL2430, eNR_INL3000, eNR_INL3001,
69 eNR_INL3002, eNR_INL3010, eNR_INL3020, eNR_INL3030, eNR_INL3100,
70 eNR_INL3110, eNR_INL3120, eNR_INL3130, eNR_INL3200, eNR_INL3210,
71 eNR_INL3220, eNR_INL3230, eNR_INL3300, eNR_INL3301, eNR_INL3302,
72 eNR_INL3310, eNR_INL3320, eNR_INL3330, eNR_INL3400, eNR_INL3401,
73 eNR_INL3402, eNR_INL3410, eNR_INL3420, eNR_INL3430, eNR_INLOOP,
74 eNR_INL_IATOM=eNR_INLOOP,
75 eNR_WEIGHTS, eNR_SPREADQ, eNR_SPREADQBSP,
76 eNR_GATHERF, eNR_GATHERFBSP, eNR_FFT,
77 eNR_CONV, eNR_SOLVEPME,eNR_NS, eNR_RESETX,
78 eNR_SHIFTX, eNR_CGCM, eNR_FSUM,
79 eNR_BONDS, eNR_G96BONDS, eNR_ANGLES,
80 eNR_G96ANGLES, eNR_PROPER, eNR_IMPROPER,
81 eNR_RB, eNR_DISRES, eNR_POSRES,
82 eNR_ANGRES, eNR_ANGRESZ, eNR_MORSE,
83 eNR_CUBICBONDS, eNR_WPOL, eNR_VIRIAL,
84 eNR_UPDATE, eNR_EXTUPDATE, eNR_STOPCM,
85 eNR_PCOUPL, eNR_EKIN, eNR_LINCS,
86 eNR_LINCSMAT, eNR_SHAKE, eNR_SHAKE_V,
87 eNR_SHAKE_RIJ, eNR_SHAKE_VIR, eNR_SETTLE,
88 eNR_PSHAKEINITLD, eNR_PSHAKEINITMD, eNR_PSHAKE,
89 eNR_DUM2, eNR_DUM3, eNR_DUM3FD,
90 eNR_DUM3FAD, eNR_DUM3OUT, eNR_DUM4FD,