[gmx-users] Re: Long-range (LR) energies in gromacs v3.3.3

Justin A. Lemkul jalemkul at vt.edu
Sat May 30 05:30:13 CEST 2009

Please keep all correspondence on the gmx-users list.  I do not advertise myself 
as a private tutor :)

Shankar Prasad Kanaujia wrote:
> Dear Justin,
> I have done simulation of protein-ligand complex using gromacs v3.3.3.
> The g_energy gives LJ-14, Coulomb-14, LJ-SR, Coulomb-SR energies,
> however, it does not give LJ-LR and Coulomb-LR energy.
> what could be the reason ?

It would be useful if you posted your .mdp file.  Without it, I can only guess 
why the LJ-LR term is missing.  There is no such term Coulomb-LR.


> thanking you.
> -- 
> Yours Sincerely,
> Shankar Prasad Kanaujia
> Research Student
> C/O - Dr. K. Sekar
> Bioinformatics Centre, SERC
> Indian Institute of Science, Bangalore-12
> Phone - 9480258032
> Office - 080-2293-3059


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list