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

[Ebert Maximilian]

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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