Parameters

Parameters you have to choose are in dAFED.in, fix_dafed.cpp,``compute_NNout.cpp``, and run file.

In fix_dafed.cpp, check parameters around line 494

parameter.rmin0 = 9.8;
parameter.rmax0 = 10;
parameter.npairs = 0;
parameter.nsfg=24;
parameter.nsfg2CO=4;
parameter.nsfg2NN=4;
parameter.nsfg3CO=4;
parameter.nsfg3NN=4;
parameter.nsfg2point=4;
parameter.nsfg3point=4;
parameter.nmol = natoms/parameter.natm;
parameter.center = 3;
parameter.nnout = 6;
parameter.COvectype[0] = 3;
parameter.COvectype[1] = 2;
parameter.NNvectype[0] = 4;
parameter.NNvectype[1] = 5;

In fix_dafed.h, check parameters around line 135

double Rskappa[24]={6.16,6.28,6.76,6.88,0.36,0.08,0.36,0.28,-0.64,-0.36,0.88,1.0,2.5,4.54,4.9,6.22,2.5,3.58,4.78,8.26,2.50,8.12,8.24,8.36};
double eta[24]={2.44,2.68,1.0,1.0,1.0,1.0,1.12,6.76,3.28,3.28,3.28,3.28,1,1,1,1,1,1,1,1,1,1,1,1};

In compute_NNout.cpp, check parameters around line 318

parameter.rmin0 = cutoff_user-0.2;
parameter.rmax0 = cutoff_user;
parameter.nsfg = 24;
parameter.center = 3;
parameter.natm = 8;
parameter.nsfg=24;
parameter.nsfg2CO=4;
parameter.nsfg2NN=4;
parameter.nsfg3CO=4;
parameter.nsfg3NN=4;
parameter.nsfg2point=4;
parameter.nsfg3point=4;
parameter.nmol = natoms/parameter.natm; //no. of total mol in the system
parameter.center = 3;
parameter.nex = 2;

In compute_NNout.h, check parameters around line 77, 78.

double Rskappa[24]={6.16,6.28,6.76,6.88,0.36,0.08,0.36,0.28,-0.64,-0.36,0.88,1.0,2.5,4.54,4.9,6.22,2.5,3.58,4.78,8.26,2.50,8.12,8.24,8.36};
double eta[24]={2.44,2.68,1.0,1.0,1.0,1.0,1.12,6.76,3.28,3.28,3.28,3.28,1,1,1,1,1,1,1,1,1,1,1,1};