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42 #include "gromacs/legacyheaders/typedefs.h"
43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/xvgr.h"
45 #include "gromacs/legacyheaders/viewit.h"
46 #include "gromacs/fileio/pdbio.h"
47 #include "gromacs/legacyheaders/macros.h"
48 #include "gromacs/utility/smalloc.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/math/units.h"
51 #include "gromacs/legacyheaders/names.h"
52 #include "gromacs/legacyheaders/txtdump.h"
53 #include "gromacs/fileio/trnio.h"
54 #include "gromacs/fileio/confio.h"
56 real pot(real x, real qq, real c6, real cn, int npow)
58 return cn*pow(x, -npow)-c6*pow(x, -6)+qq*ONE_4PI_EPS0/x;
61 real bhpot(real x, real A, real B, real C)
63 return A*exp(-B*x) - C*pow(x, -6.0);
66 real dpot(real x, real qq, real c6, real cn, int npow)
68 return -(npow*cn*pow(x, -npow-1)-6*c6*pow(x, -7)+qq*ONE_4PI_EPS0/sqr(x));
71 int gmx_sigeps(int argc, char *argv[])
73 const char *desc[] = {
74 "[THISMODULE] is a simple utility that converts C6/C12 or C6/Cn combinations",
75 "to [GRK]sigma[grk] and [GRK]epsilon[grk], or vice versa. It can also plot the potential",
76 "in file. In addition, it makes an approximation of a Buckingham potential",
77 "to a Lennard-Jones potential."
79 static real c6 = 1.0e-3, cn = 1.0e-6, qi = 0, qj = 0, sig = 0.3, eps = 1, sigfac = 0.7;
80 static real Abh = 1e5, Bbh = 32, Cbh = 1e-3;
83 { "-c6", FALSE, etREAL, {&c6}, "C6" },
84 { "-cn", FALSE, etREAL, {&cn}, "Constant for repulsion" },
85 { "-pow", FALSE, etINT, {&npow}, "Power of the repulsion term" },
86 { "-sig", FALSE, etREAL, {&sig}, "[GRK]sigma[grk]" },
87 { "-eps", FALSE, etREAL, {&eps}, "[GRK]epsilon[grk]" },
88 { "-A", FALSE, etREAL, {&Abh}, "Buckingham A" },
89 { "-B", FALSE, etREAL, {&Bbh}, "Buckingham B" },
90 { "-C", FALSE, etREAL, {&Cbh}, "Buckingham C" },
91 { "-qi", FALSE, etREAL, {&qi}, "qi" },
92 { "-qj", FALSE, etREAL, {&qj}, "qj" },
93 { "-sigfac", FALSE, etREAL, {&sigfac}, "Factor in front of [GRK]sigma[grk] for starting the plot" }
96 { efXVG, "-o", "potje", ffWRITE }
99 #define NFILE asize(fnm)
100 const char *legend[] = { "Lennard-Jones", "Buckingham" };
104 real qq, x, oldx, minimum, mval, dp[2], pp[2];
108 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW,
109 NFILE, fnm, asize(pa), pa, asize(desc),
110 desc, 0, NULL, &oenv))
115 bBham = (opt2parg_bSet("-A", asize(pa), pa) ||
116 opt2parg_bSet("-B", asize(pa), pa) ||
117 opt2parg_bSet("-C", asize(pa), pa));
122 sig = pow((6.0/npow)*pow(npow/Bbh, npow-6.0), 1.0/(npow-6.0));
123 eps = c6/(4*pow(sig, 6.0));
124 cn = 4*eps*pow(sig, npow);
128 if (opt2parg_bSet("-sig", asize(pa), pa) ||
129 opt2parg_bSet("-eps", asize(pa), pa))
131 c6 = 4*eps*pow(sig, 6);
132 cn = 4*eps*pow(sig, npow);
134 else if (opt2parg_bSet("-c6", asize(pa), pa) ||
135 opt2parg_bSet("-cn", asize(pa), pa) ||
136 opt2parg_bSet("-pow", asize(pa), pa))
138 sig = pow(cn/c6, 1.0/(npow-6.0));
139 eps = 0.25*c6*pow(sig, -6.0);
145 printf("c6 = %12.5e, c%d = %12.5e\n", c6, npow, cn);
146 printf("sigma = %12.5f, epsilon = %12.5f\n", sig, eps);
148 minimum = pow(npow/6.0*pow(sig, npow-6.0), 1.0/(npow-6));
149 printf("Van der Waals minimum at %g, V = %g\n\n",
150 minimum, pot(minimum, 0, c6, cn, npow));
151 printf("Fit of Lennard Jones (%d-6) to Buckingham:\n", npow);
154 Abh = 4*eps*pow(sig/minimum, npow)*exp(npow);
155 printf("A = %g, B = %g, C = %g\n", Abh, Bbh, Cbh);
159 fp = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Potential", "r (nm)", "E (kJ/mol)",
161 xvgr_legend(fp, asize(legend), legend,
170 for (i = 0; (i < 100); i++)
172 x = sigfac*sig+sig*i*0.02;
173 dp[next] = dpot(x, qq, c6, cn, npow);
174 fprintf(fp, "%10g %10g %10g\n", x, pot(x, qq, c6, cn, npow),
175 bhpot(x, Abh, Bbh, Cbh));
178 if ((i > 0) && (dp[cur]*dp[next] < 0))
180 minimum = oldx + dp[cur]*(x-oldx)/(dp[cur]-dp[next]);
181 mval = pot(minimum, qq, c6, cn, npow);
182 printf("Van der Waals + Coulomb minimum at r = %g (nm). Value = %g (kJ/mol)\n",
192 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), NULL);