[gmx-users] enthalpy of vaporization II

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Tue Jan 6 01:19:00 CET 2004

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
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.



Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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