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

Zhuyi Xue alfred532008 at gmail.com
Sat Mar 17 20:55:39 CET 2012


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 

I have the following two question.
Where could I find those parameters?
If I need to construct them myself, where could I get started?

Thank you.


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