[gmx-users] Trifluoroethanol-Ethanol mixtures study

Marcelo Silva jokler79 at hotmail.com
Tue Jan 4 11:55:09 CET 2011

Thank you Mark,

But in the case of trifluoroethanol:

C(F)   0.5323        1
F       -0.2057        1
F       -0.2057        1
F       -0.2057        1
C(H)   0.1263        2
H(C)   0.0825        2
H(C)   0.0825        2
O       -0.6351        2
H        0.4286        2

The total charge is zero, but if we take the same pattern as for 
ethanol, the charge group 1, for example, don't add to zero.
In the manual it says "When all chemical moieties have a net charge 
ofzero, these jumps can be reduced by moving groups of atoms with net 
charge zero, called charge groups, in and out of the neighbor list", 
that's why I have this question.

Best regards

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