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

Johnny Lu johnny.lu128 at gmail.com
Wed Sep 2 05:35:01 CEST 2015

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
      "OPLS-AA Non-Bonded Parameters for Hydrocarbons and Alcohols"

2. A statistical model of hydrogen bond networks in liquid alcohols

3. Parameterization of OPLS–AA Force Field for the Conformational Analysis
of Macrocyclic Polyketides

On Tue, Sep 1, 2015 at 9:41 PM, Ebert Maximilian <m.ebert at umontreal.ca>

> 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
> --
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list