On Thu, May 10, 2007, Kliman, Michal wrote:
>
> I intend to do simulated annealing of a singe sodiated phosphatidyl serine
> molecule in vacuum.
>
> Is transforming CHARMM ff into Amber my only option in extracting
> necessary parameters for the phospholipid molecule?
Take a look at antechamber. Note that both CHARMM and Amber parameters are
intended for solvated simulations...you will have to decide how to interpret
results obtained from vacuum calculations.
...dac
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Received on Sun May 13 2007 - 06:07:31 PDT
