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 A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129

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