34 |
|
|
35 |
|
std::vector<CharmmTorsionParameter>::iterator i; |
36 |
|
for (i = parameter_.begin(); i != parameter_.end(); ++i) { |
37 |
< |
double k = i->k; |
37 |
> |
double kchi= i->kchi; |
38 |
|
int n = i->n; |
39 |
|
double delta = i->delta; |
40 |
|
|
48 |
|
diff -= OOPSEConstant::TWOPI; |
49 |
|
} |
50 |
|
|
51 |
< |
V += k * diff * diff; |
52 |
< |
dVdPhi += 2.0 * k * diff; |
51 |
> |
V += kchi * diff * diff; |
52 |
> |
dVdPhi += 2.0 * kchi * diff; |
53 |
|
|
54 |
|
} else { |
55 |
|
//use normal cos form if periodicity is greater than 0 |
56 |
< |
V += k * (1 + cos(n * phi + delta)); |
57 |
< |
dVdPhi += -n * k * sin(n * phi + delta); |
56 |
> |
V += kchi * (1 + cos(n * phi + delta)); |
57 |
> |
dVdPhi += -n * kchi * sin(n * phi + delta); |
58 |
|
} |
59 |
|
} |
60 |
|
} |