Greetings,
Are there any "official" (i.e. endorsed by the Amber FF / GAFF
development team) or, at least valid parameters for 1-octanol?
I plan to conduct water&octanol solvation energy estimations and logP
calculations for a set of compounds parametrized with GAFF and compare
them against experimental evidence. Therefore, I need parameters to
model the octanol solvent, preferably parameters that have already been
validated and are, therefore, suitable for use in solvation/logP
calculations of other molecules.
I know that I could generate octanol parameters myself with GAFF and
antechamber (and then I would have to validate octanol itself), but I
was wondering if there was something available.
Kind regards,
Fotis Baltoumas
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Fotis A. Baltoumas
Bioinformatics Postgraduate Programme
Section of Cell Biology and Biophysics
Department of Biology, National & Kapodistrian University of Athens
Panepistimiopolis, Athens 157 01, GREECE
--------------------------------------
email : fbaltoumas.biol.uoa.gr
http://biophysics.biol.uoa.gr
http://bioinformatics.biol.uoa.gr
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Received on Thu Jun 13 2019 - 10:00:04 PDT
