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

[Vitaly V. Chaban]

Normally, this sort of things is done via mechanical combining of the
known groups --  CH3, -CH, OH -- from the force field.

If your goal is to increase accuracy for pure 2-propanol per se, then
play with the distribution of electronic density between OH and CH.

If 2-propanol is to be used as a solvent for somwthing else, this does
ultimately not pay off.








On Wed, Sep 2, 2015 at 11:42 AM, Ebert Maximilian <m.ebert at umontreal.ca> wrote:
> I saw the papers you mentioned but one is a not clear how they parameterized, one is missing the supporting material and the last is not showing the parameters they used. I will check with the initial paper of Jorgensen again but if I recall it correctly he mentioned some problems with iso-propanol.
>
> strange that such a common organic solvent is not easily accessible for OPLS.
>
> thanks for your help johnny!
>
> Max
>
>> On Sep 1, 2015, at 11:41 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
>>
>> 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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