[gmx-users] enthalpy of vaporization II

[Pedro Alexandre Lapido Loureiro]

Thank you for your replies and suggestions!


> Can you be more specific? Is this within the OPLS (all-atom)
>force field?

I am currently parameterizing CF3-CHBrCl (halothane). I know there  are
articles that have already done that but I was not able to reproduce their
results...
I am using ab initio derived charges and using LJ parameters of AMBER
forcefield (the latest forcefield  revision). I have made an extensive
search of simulation conditions and I am using now "standard" ones: PME,
Berendsen "baths" etc.

Regards,

Pedro.

--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil