[gmx-users] Alkanes, Alkens in Amber forcefield

[Justin A. Lemkul]

Maria Hamilton wrote:
> Hi all
> 
> I need .itp and .mdp files  of some Alkanes such as Hepane, Decane and 
> Heptene, Decene in Amber forcefield.
> 
> Would you please help me?
> 

Such species should be trivial to generate using antechamber (with GAFF, 
perhaps).  There are various scripts to convert from Amber to Gromacs format. 
You may also be interested in acpype (http://code.google.com/p/acpype/).

-Justin

> Best Regards
> 
> Thanks alot
> 
> Maria
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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