591 |
|
|
592 |
|
} |
593 |
|
|
594 |
< |
idat.vpair[2] += vterm; |
594 |
> |
idat.vpair += vterm; |
595 |
|
epot += idat.sw * vterm; |
596 |
|
|
597 |
|
dVdr += dudr * rhat; |
607 |
|
ri3 = ri2 * riji; |
608 |
|
|
609 |
|
vterm = - pref * ct_j * ( ri2 - preRF2_ * idat.rij ); |
610 |
< |
idat.vpair[2] += vterm; |
610 |
> |
idat.vpair += vterm; |
611 |
|
epot += idat.sw * vterm; |
612 |
|
|
613 |
|
dVdr += -preSw * (ri3 * (uz_j - 3.0 * ct_j * rhat) - preRF2_*uz_j); |
645 |
|
// calculate the potential |
646 |
|
pot_term = scale * c2; |
647 |
|
vterm = -pref * ct_j * pot_term; |
648 |
< |
idat.vpair[2] += vterm; |
648 |
> |
idat.vpair += vterm; |
649 |
|
epot += idat.sw * vterm; |
650 |
|
|
651 |
|
// calculate derivatives for forces and torques |
692 |
|
qyy_j * (cy2*c3 - c2ri) + |
693 |
|
qzz_j * (cz2*c3 - c2ri) ); |
694 |
|
vterm = pref * pot_term; |
695 |
< |
idat.vpair[2] += vterm; |
695 |
> |
idat.vpair += vterm; |
696 |
|
epot += idat.sw * vterm; |
697 |
|
|
698 |
|
// calculate derivatives for the forces and torques |
720 |
|
ri3 = ri2 * riji; |
721 |
|
|
722 |
|
vterm = pref * ct_i * ( ri2 - preRF2_ * idat.rij ); |
723 |
< |
idat.vpair[2] += vterm; |
723 |
> |
idat.vpair += vterm; |
724 |
|
epot += idat.sw * vterm; |
725 |
|
|
726 |
|
dVdr += preSw * (ri3 * (uz_i - 3.0 * ct_i * rhat) - preRF2_ * uz_i); |
760 |
|
// calculate the potential |
761 |
|
pot_term = c2 * scale; |
762 |
|
vterm = pref * ct_i * pot_term; |
763 |
< |
idat.vpair[2] += vterm; |
763 |
> |
idat.vpair += vterm; |
764 |
|
epot += idat.sw * vterm; |
765 |
|
|
766 |
|
// calculate derivatives for the forces and torques |
783 |
|
|
784 |
|
vterm = pref * ( ri3 * (ct_ij - 3.0 * ct_i * ct_j) - |
785 |
|
preRF2_ * ct_ij ); |
786 |
< |
idat.vpair[2] += vterm; |
786 |
> |
idat.vpair += vterm; |
787 |
|
epot += idat.sw * vterm; |
788 |
|
|
789 |
|
a1 = 5.0 * ct_i * ct_j - ct_ij; |
842 |
|
// calculate the potential |
843 |
|
pot_term = (ct_ij * c2ri - ctidotj * c3); |
844 |
|
vterm = pref * pot_term; |
845 |
< |
idat.vpair[2] += vterm; |
845 |
> |
idat.vpair += vterm; |
846 |
|
epot += idat.sw * vterm; |
847 |
|
|
848 |
|
// calculate derivatives for the forces and torques |
894 |
|
qzz_i * (cz2 * c3 - c2ri) ); |
895 |
|
|
896 |
|
vterm = pref * pot_term; |
897 |
< |
idat.vpair[2] += vterm; |
897 |
> |
idat.vpair += vterm; |
898 |
|
epot += idat.sw * vterm; |
899 |
|
|
900 |
|
// calculate the derivatives for the forces and torques |