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. Author manuscript; available in PMC: 2011 Jun 17.
Published in final edited form as: J Phys Chem B. 2010 Jun 17;114(23):7830–7843. doi: 10.1021/jp101759q

Table 5.

Comparison of selected charges and LJ parameters in the C36 and C27r force fields for the glycerol region. See Figure 1 for the sn atom nomenclature.

sn atom FF atom Charges εi [kcal/mol] 0.5Rmin [Å]
C27r C36 C27r C36 C27r C36
CG2 C2 0.04 0.17 −0.020 −0.020 2.275 2.275
H2 HS 0.09 0.09 −0.022 −0.022 1.320 1.320
sn-2 O1 O21 −0.34 −0.49 −0.1521 −0.100 1.770 1.650
sn-2 C1 C21 0.63 0.90 −0.070 −0.070 2.000 2.000
sn-2 O2 O22 −0.52 −0.63 −0.120 −0.120 1.700 1.700
sn-2 C2 C22 −0.08 −0.22 −0.056 −0.056 2.010 2.010
sn-2 H2R H2R 0.09 0.09 −0.024 −0.024 1.340 1.340
sn-2 H2S H2S 0.09 0.09 −0.024 −0.024 1.340 1.340
CG1 C3 −0.05 0.08 −0.056 −0.056 2.010 2.010
H1R HX 0.09 0.09 −0.024 −0.024 1.340 1.340
H1S HY 0.09 0.09 −0.024 −0.024 1.340 1.340
sn-1 O1 O31 −0.34 −0.49 −0.1521 −0.100 1.770 1.650
sn-1 C1 C31 0.63 0.90 −0.070 −0.070 2.000 2.000
sn-1 O2 O32 −0.52 −0.63 −0.120 −0.120 1.700 1.700
sn-1 C2 C32 −0.08 −0.22 −0.056 −0.056 2.010 2.010
sn-1 H2R H2X 0.09 0.09 −0.024 −0.024 1.340 1.340
sn-1 H2S H2Y 0.09 0.09 −0.024 −0.024 1.340 1.340