[gmx-users] enthalpy of vaporization II

David spoel at xray.bmc.uu.se
Tue Jan 6 10:57:01 CET 2004

On Tue, 2004-01-06 at 01:00, Pedro Alexandre Lapido Loureiro wrote:
> 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.
What do you mean you can not reproduce the results? You may need to read
carefully the small print about cut-off treatment etc. (and even so, not
everything is written and/or done such that it can be reproduced...).

By the way, OPLS has most of the atom types present for similar
molecules. It should be possible to modify your atom types to be
standard OPLS ones. That is what I would use as a starting point.

> Regards,
> Pedro.
> --
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
> Brasil 
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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