[gmx-users] Coulomb (SR) + Coulomb (LR) problem

qiao rui ruiqiao at ews.uiuc.edu
Thu Oct 24 04:02:06 CEST 2002

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 

	Thanks a lot.



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