drude.dff
d58afbcc48falammm-devel

drude.dff
View Options

			# drude.ff, version 2015/05/07
			# units: kJ/mol, A, deg
			# kforce is in the form k/2 r_D^2

			# type m_D/u q_D/e k_D alpha/A3 thole
			# PSPC water, JCP 119(2003)3025
			Ow 0.8 2.0824 4184.0 1.440 2.6
			# SWM4-NDP water, CPL 418(2006)245
			ODw 0.8 -1.7164 4184.0 0.978 2.6
			# alkanes (CHARMM)
			C3H 0.4 -1.0 4184.0 2.051 2.6
			C2H 0.4 -1.0 4184.0 1.660 2.6
			C1H 0.4 -1.0 4184.0 1.302 2.6
			C4C 0.4 -1.0 4184.0 1.302 2.6
			# alcohols (CHARMM)
			#OH 0.4 -1.0 4184.0 1.028 2.6
			#CTO 0.4 -1.0 4184.0 1.000 2.6
			#C2O 0.4 -1.0 4184.0 1.400 2.6
			# ethanol Noskov JPCB 109(2005)6705
			OH 0.4 -1.0 4184.0 0.97772 2.6
			CTO 0.4 -1.0 4184.0 1.21757 2.6
			C2O 0.4 -1.0 4184.0 1.23758 2.6
			# aromatic (CHARMM)
			CA 0.4 -1.0 4184.0 1.62 2.6
			CG 0.4 -1.0 4184.0 1.62 2.6
			# general elements, Schwerdtfeger Table 2014
			S 0.8 -1.0 4184.0 2.90 2.6
			P 0.8 -1.0 4184.0 3.69 2.6
			Mo 0.8 -1.0 4184.0 10.74 2.6