[gmx-users] Trifluoroethanol-Ethanol mixtures study
jokler79 at hotmail.com
Mon Jan 3 23:39:49 CET 2011
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:
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?
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