2 |
|
!! Corresponds to the force field defined in lj_FF.cpp |
3 |
|
!! @author Charles F. Vardeman II |
4 |
|
!! @author Matthew Meineke |
5 |
< |
!! @version $Id: calc_LJ_FF.F90,v 1.3 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.4 2003-04-09 04:06:43 gezelter Exp $, $Date: 2003-04-09 04:06:43 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
6 |
|
|
7 |
|
module lj |
8 |
|
use definitions |
254 |
|
#endif |
255 |
|
|
256 |
|
if (do_stress) then |
257 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
258 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
259 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
260 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
261 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
262 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
263 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
264 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
265 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
266 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
257 |
> |
|
258 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
259 |
> |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
260 |
> |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
261 |
> |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
262 |
> |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
263 |
> |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
264 |
> |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
265 |
> |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
266 |
> |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
267 |
> |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
268 |
> |
virial_Temp = virial_Temp + & |
269 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
270 |
> |
endif |
271 |
> |
|
272 |
|
endif |
273 |
|
|
274 |
|
endif |