[gmx-users] acetone parameter

[JMandumpal]

 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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