Dear list,
I would like to simulate aqueous acetone system using UA OPLS
potentials. I chose the following atoms types, given below (TABLE ONE),
for acetone, with united atom for Methyl groups.
TABLE ONE
----------------------------------------------------------------------------------
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 opls_069 1 ACET CAA 1 0.000 15.0350
2 opls_280 1 ACET C_2 1 0.470 12.0110
3 opls_069 1 ACET CAD 1 0.000 15.0350
4 opls_281 1 ACET O_2 1 -0.470 15.9994
-----------------------------------------------------------------------------------
But on the other hand, when I checked the literature, JPC
94, 1990, p.1683, I found out, the parameters are given in the following
manner, TABLE TWO :
TABLE TWO
************************************************************************************
atom types charge sigma epsilon
CH3 0.062 3.910 0.160
C 0.300 3.750 0.105
O -0.424 2.960 0.210
**********************************************************************************
For keeping total charge in the system to zero, I used the opls_069 for methyl
group (zero charge), in my input file, compared to what has been published. I
would like to know whether the parameters (charge) I chose is right, else which
atom type I must use for methyl group.
thanking in advance,
Jes
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