Hi Morgan,
On Mon, Dec 15, 2014 at 3:17 PM, Lawrenz, Morgan <mlawrenz.amgen.com> wrote:
>
> Hi all,
> I want to perform a gas-phase protein simulation (to compare with gas
> phase structural biology experiments) using the AMOEBA ff.
>
Then
I'm afraid you'll have to use another software. The alternative is to
introduce a large periodic box with no solvent, but then you will still
have the periodic images of the solute interacting with each other.
But I only think PME is supported for the multipole force in the Amoeba
force field (someone will hopefully correct me if I'm wrong). Alternative
softwares capable of this calculation include Tinker and OpenMM, if I'm not
mistaken (the latter of which you've probably had perhaps a passing
acquaintance with ;).
Good luck, and I hope all is going well,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Dec 15 2014 - 15:00:02 PST
