[gmx-users] LysH sidechain charges in OPLS

[Robert Hughes]

Hello,

I was wondering about the Lysine sidechain protons in oplsaa.rtp. They are all
given the same charge regardless of which carbon they are attached to
(epsilon, delta, gamma, etc.). How could these charges be safely recalibrated
to better reflect polarization due to the terminal amine? What is the
correlation between these charges and Mulliken charges that can be calculated
with QM?

Thank you,

Robert

Robert Hughes
Graduate Student
UNC-Chapel Hill
Department of Chemistry
B-5 Venable Hall
Chapel Hill, NC 27599-3290
(919)-843-6523 (lab)
(919)-602-1414 (cell)
(919)-402-0516 (home)