Not sure if those are for 2-propanol as a liquid or interaction between
2-propanol and protein.
from googling "2 propanol opls/aa"
1. Development and Testing of the OPLS All-Atom Force Field on
Conformational Energetics and Properties of Organic Liquids
The parameters are in the supporting info.
Seems not exactly 2-propanol. But it has parameter for organic
liquids.
"OPLS-AA Non-Bonded Parameters for Hydrocarbons and Alcohols"
http://pubs.acs.org/doi/abs/10.1021/ja9621760
2. A statistical model of hydrogen bond networks in liquid alcohols
http://publications.lib.chalmers.se/records/fulltext/local_157930.pdf
3. Parameterization of OPLS–AA Force Field for the Conformational Analysis
of Macrocyclic Polyketides
https://labs.chem.ucsb.edu/bruice/thomas/tcb_pdf/522.pdf
On Tue, Sep 1, 2015 at 9:41 PM, Ebert Maximilian <m.eb...@umontreal.ca>
wrote:
> Dear list,
>
> I wanted to know if anybody has parameters for 2-propanol in the OPLS/AA
> format. Before deriving my own I thought it would be best to ask first. I
> saw some posts that people used 2-propanol in OPLS but couldn’t find any
> reference in google scholar.
>
> Thank you very much,
>
> Max
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