[gmx-users] OPLS/AA parameters for 2-propanol

[Johnny Lu]

that was by google. I haven't parametrized forcefields.
did they just put the pieces in
http://pubs.acs.org/doi/abs/10.1021/ja9621760 together and say it can work
for 2-propanol?


On Tue, Sep 1, 2015 at 11:34 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:

> 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.ebert at 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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