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.

-- 


*Mohammad Zahidul Hossain Khan Graduate student**Department of Physics*
*Email: khan5...@vandals.uidaho.edu <khan5...@vandals.uidaho.edu>*
* Skype: parash.khan2*
*Cell: +12085967165*
-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to