MDWENER.DAT

This file contains the atom parameters which allows MOLDRAW to compute the non-bonded empirical energy of a given structure. 

The potential is composed of pairwise atom-atom (6-exp) Buckingham interactions and charge-charge interactions. The parameters of the Buckingham repulsion-dispersion terms are those from M. Spackman work. The net charges are from previous quantum mechanical calculations on the same molecule or can be set up by the

(Edit--->Set atom charge) menu. If they are missing the Coulomb contribution to the non-bonded energy is set to zero.

Atoms either directly bonded or sharing an atom (defining a bond angle) are excluded from the calculation.

MOLDRAW will only perform single point non-bonded energy evaluations.

As a default, MOLDRAW will assign the carbon atom parameters to all atomic elements not included in the table below so care should be taken when interpreting the non-bonded energy for structures containing non-common elements.

REM -------------------------------------------------------------------
REM   Empirical energy parameters:
REM   E(i,j)=Sum(i,j)[ B(i,j)*EXP(-C(i,j)*rij) - A(i,j)/rij^6 ]
REM   A(i,j)=SQRT(A(i)*A(j))
REM   B(i,j)=SQRT(B(i)*B(j))
REM   C(i,j)=(C(i)+C(j))/2
REM   All data in kJoule/mole
REM   REF: M. Spackman, J. Phys. Chem.
REM -------------------------------------------------------------------
REM NA            A(i)                  B(i)            C(i)    Symbol
 1              10.152                 85.130          1.645      H
 5              73.955                 175.66          1.213      B
 6              53.371                 299.54          1.499      C
 7              39.787                 471.87          1.775      N
 8              31.921                 504.03          1.899      O
 9              24.548                 579.77          2.064      F
 13             163.179                166.99          1.067      Al
 14             126.999                315.18          1.233      Si
 15             100.690                546.95          1.431      P
 16             88.328                 735.43          1.566      S
 17             73.355                 1017.15         1.731      Cl
 31             174.493                685.03          1.425      Ga
 32             149.915                768.91          1.460      Ge
 33             120.788                1101.77         1.579      As
 34             112.368                1010.76         1.584      Se
 35             98.101                 1331.95         1.699      Br
 99             0.0000                 0.00000         0.000      H(bond)
101             0.0000                 0.42560         0.000      H(bond)
100             0.0000                 0.21280         0.000      LP
END

You are here: Home-Navigate-Main features-Configuration files-MDWENER.DAT

Previous Topic: MDWPARAM.DAT Next Topic: point_groups.dat