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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @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 $ |
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> |
!! @version $Id: calc_LJ_FF.F90,v 1.7 2003-07-15 17:10:50 gezelter Exp $, $Date: 2003-07-15 17:10:50 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ |
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module lj |
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use definitions |
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#endif |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
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< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
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< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
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< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
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< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
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< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
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< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
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< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
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< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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> |
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! because the d vector is the rj - ri vector, and |
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! because fx, fy, fz are the force on atom i, we need a |
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! negative sign here: |
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> |
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tau_Temp(1) = tau_Temp(1) - d(1) * fx |
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> |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
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> |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
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> |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
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tau_Temp(5) = tau_Temp(5) - d(2) * fy |
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> |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
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> |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
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> |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
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> |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
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> |
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virial_Temp = virial_Temp + & |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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– |
else |
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– |
write(0,*) 'skipping ', id1, id2, molMembershipList(id1), molMembershipList(id2) |
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– |
endif |
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+ |
endif |
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endif |
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endif |
