[gmx-users] vdw and Electrostatic energy

[Justin Lemkul]

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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Virginia Tech Department of Biochemistry

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