On Thu, May 17, 2018 at 11:50 AM, Salman Zarrini
<[email protected]> wrote:
> 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?
Not sure what your question is? Can you you rephrase?
> 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?
The division into C6 and C12 are mainly for readability, you can
divide it up any way you want, Gromacs doesn't care.
That is why VOTCA is only using the C12 column.
Christoph
>
> #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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--
Christoph Junghans
Web: http://www.compphys.de
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