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root/group/trunk/OOPSE-4/forceFields/MnM.frc
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Comparing trunk/OOPSE-4/forceFields/MnM.frc (file contents):
Revision 3412 by chuckv, Wed Jun 11 16:49:56 2008 UTC vs.
Revision 3413 by gezelter, Wed Jun 11 19:03:39 2008 UTC

# Line 394 | Line 394 | S   CH2 CH2 CH2   Cubic           5.9602          -0.2
394   S   CH2 CH2 CH2   Cubic           5.9602          -0.2568         -3.802          2.1586
395  
396   //Opls
397 < //Atom1 Atom2   Atom3   Atom4   Opls    v0      v1      v2      v3
398 < //V_Opls = v0 + v1 / 2 * [1 + cos(phi)] + v2 / 2 * [1 - cos(2*phi)] + v3 / 2 * [1 + cos(3*phi)]
397 > //Atom1 Atom2   Atom3   Atom4   Opls    v1      v2      v3
398 > //V_Opls = v1 / 2 * [1 + cos(phi)] + v2 / 2 * [1 - cos(2*phi)] + v3 / 2 * [1 + cos(3*phi)]
399   //units for v_n: kcal / mol
400  
401 + //Trappe
402 + //Atom1 Atom2   Atom3   Atom4   Trappe  c0      c1      c2      c3
403 + //V_Opls = c0 + c1 * [1 + cos(phi)] + c2 * [1 - cos(2*phi)] + c3 * [1 + cos(3*phi)]
404 + //units for c_n: kcal / mol
405  
406   //Charmm
407   //Atom1 Atom2   Atom3   Atom4   Charmm          Kchi            n               delta           [Kchi           n               delta]

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