# 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