[gmx-users] Coulombic potential modifiers in Gromacs 4.6.4.

[rajat desikan]

Hi All,

I was wondering about the coulomb-modifier = Potential-shift-Verlet option
in conjunction with the Verlet cut-off scheme and PME.

I can understand that vdw-modifier = Potential-shift-Verlet shifts the
truncated LJ tail by a constant so that the potential is the integral of
the force. What does the coulomb-modifier do? We are accounting for the
long range coulombic interactions using reciprocal space sums in PME,
right? What exactly is the shift here?

Thanks

-- 
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore