On 8/8/17 7:26 PM, Mohammad Zahidul Hossain Khan wrote:
Dear Sir,
Here is my part of the ligand energy.
*Energies (kJ/mol)*
* Bond Angle Proper Dih.
Ryckaert-Bell. LJ-14*
3.27203e+01 9.31977e+01 2.74737e+00 4.46079e+01 2.42598e+01
*Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
Coul. recip*.
-3.20643e+01 -5.36750e+00 8.38003e-03 8.47435e+01 3.44624e+01
*Potential Kinetic En. Total Energy Temperature Pres.
DC (bar)*
2.79315e+02 8.23235e+01 3.61639e+02 2.24218e-01 -2.89812e-04
*Pressure (bar) Constr. rmsd*
1.00529e+01 1.83730e-06
I have doubt about vdW energy and Electrostatic energy
I think it would be like below.
vdW energy =* LJ-14+ LJ (SR)+ Disper. corr*
Electrostatic energy = *Coulomb-14+**Coulomb (SR)+**Coul. recip*.
Please help me that I am correct or wrong.
That's correct; whether or not there's anything physically meaningful to those
quantities is another matter.
-Justin
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Justin A. Lemkul, Ph.D.
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