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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