[gmx-users] opls topology for butanol, hexanol, heptanol

Justin A. Lemkul jalemkul at vt.edu
Sat Mar 17 21:06:15 CET 2012

Zhuyi Xue wrote:
> Hi,
> I am looking for opls topology files for butanol, hexanol, and heptonal.
> I have been using opls itp for methanol, ethanol and propanol which are 
> available with the gromacs package, but itp for longer alcohol are not 
> available.
> I have the following two question.
> Where could I find those parameters?
> If I need to construct them myself, where could I get started?

Extension of smaller alcohols by simple CH2 and CH3 groups is reasonably easy 
since the charges and atom types are not connected to chain length.  In general, 
refer to the OPLS parameterization papers for the exact methods for charge 
derivation and atom type implementation.  The methods are quite well explained 
in these papers.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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