[gmx-users] Trifluoroethanol-Ethanol mixtures study

Marcelo Silva jokler79 at hotmail.com
Mon Jan 3 23:39:49 CET 2011

Hi everybody,

I am starting to simulate ethanol-trifluoroethanol mixtures with opls 
aa, but TFE is not defined in the opls rtp file, so I added a new entry. 
I would like to confirm if the way the charge groups are defined for 
ethanol are mantained for TFE:

CB       1
HB1    1
HB2    1
HB3    1
CA      2
HA1   2
HA2   2
OH     2
HO     2

Because in the case of TFE the charge groups don't add to zero.

Also, would it be necessary to couple different thermostats to ethanol 
and trifluoroethanol in mixtures from x=0 to x=1?

Best regards

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