[gmx-users] hexafluoroisopropanol

Nur Syafiqah Abdul Ghani pqah123 at gmail.com
Thu Oct 4 07:34:12 CEST 2012

Hi Guys,

Need your help urgently.
I already read a lot of paper about molecular dynamics simulation
which relate work as mine.The main point is to create the mix solvent.
The co-solvent is hexafluoroisopropanol and a lot of researcher cited
the journal name "1,1,1,3,3,3-hexafluoro-propan-2-ol for molecular
dynamics simulations" by Fioroni.

So my question,is the molecule already have a pdb structure?Have
anyone dealing with this compound?
Because im currently lost due to my HFIP pdb is wrong and the atom
type of F is not recognized and the force field i used is OPLSAA but
right now i think i need to change it to the
GROMOS96..Your advise are highly appreciate..

Thanks in advance,

Best Regards,

Nur Syafiqah Abdul Ghani,
Theoretical and Computational Chemistry Laboratory,
Department of Chemistry,
Faculty of Science,
Universiti Putra Malaysia,
43400 Serdang,
alternative email : syafiqahabdulghani at gmail.com

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