[gmx-users] Coulomb (SR) + Coulomb (LR) problem
David van der Spoel
spoel at xray.bmc.uu.se
Wed Oct 23 22:59:14 CEST 2002
On Thu, 2002-10-24 at 04:02, qiao rui wrote:
> Hello all:
> I just read the answer by David regarding the electrostatic
> interaction energy. It seems that Coulomb (LR) is for the fourier space
> summation of the Ewald summation.
> However, in my simulations, I find that g_energy reporting that
> all the Coulomb (LR) potential are exactly zero! I am using the following
> coulombtype = PME
> rvdw = 1.1
> rlist = 1.1
> rcoulomb = 1.1
> fourierspacing = 0.12
> pme_order = 4
> ewald_rtol = 1e-5
> The net charge of my system is zero and the reported value of
> Coulomb (SR) seems to be reasonable. So, why the Coulomb (LR) potential is
Do you mean the total LR is zero? That shouldn't be the case. However
that individual group contribution are zero.
> Thanks a lot.
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users