--- trunk/OOPSE/libmdtools/calc_LJ_FF.F90 2003/04/11 15:16:59 490 +++ trunk/OOPSE/libmdtools/calc_LJ_FF.F90 2003/04/11 18:46:37 491 @@ -2,7 +2,7 @@ !! Corresponds to the force field defined in lj_FF.cpp !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: calc_LJ_FF.F90,v 1.5 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ +!! @version $Id: calc_LJ_FF.F90,v 1.6 2003-04-11 18:46:37 mmeineke Exp $, $Date: 2003-04-11 18:46:37 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ module lj use definitions @@ -265,6 +265,7 @@ contains #endif if (molMembershipList(id1) .ne. molMembershipList(id2)) then + tau_Temp(1) = tau_Temp(1) + fx * d(1) tau_Temp(2) = tau_Temp(2) + fx * d(2) tau_Temp(3) = tau_Temp(3) + fx * d(3) @@ -276,10 +277,8 @@ contains tau_Temp(9) = tau_Temp(9) + fz * d(3) virial_Temp = virial_Temp + & (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) - else - write(0,*) 'skipping ', id1, id2, molMembershipList(id1), molMembershipList(id2) - endif + endif endif endif