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
--
========================================
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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