[gmx-users] Alkanes, Alkens in Amber forcefield

Justin A. Lemkul jalemkul at vt.edu
Sat Apr 30 17:14:28 CEST 2011

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/).


> Best Regards
> Thanks alot
> Maria


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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