forked from lijiext/lammps
30 lines
1.1 KiB
Plaintext
30 lines
1.1 KiB
Plaintext
# 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
|