Dear all,
Using two numerical parameters of C6 and C12 which represent the nonbonded
interaction between two beads of A and B, how one could generate a
tabulated potential (table_A_B.xvg) adequate for the IBI parameterization?
The below simple C code from gromacs tabulated potential section can
generate a 7 column table, Does multiplying the column 4/5 and column 6/7
by aforementioned C6 and C12, respectively generate the required
table_A_B.xvg?
*#include <stdio.h>
#include <math.h>
main()
{
FILE *fout;
double r;
fout = fopen("table_example.xvg", "w");
fprintf(fout, "#\n# Example LJ 6-12 Potential\n#\n");
for (r=0; r<=4; r+=0.002) {
double f = 1/r;
double fprime = 1/(pow(r,2));
double g = -1/(pow(r,6));
double gprime = -6/(pow(r,7));
double h = 1/(pow(r,12));
double hprime = 12/(pow(r,13));
/* print output */
if (r<0.001) {
fprintf(fout, "%12.10e %12.10e %12.10e %12.10e %12.10e
%12.10e %12.10e\n", r,0.0,0.0,0.0,0.0,0.0,0.0);
} else {
fprintf(fout, "%12.10e %12.10e %12.10e %12.10e %12.10e
%12.10e %12.10e\n", r,f,fprime,g,gprime,h,hprime);
}
}
fclose(fout);
return(0);
}*
Thank you.
Salman
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