On Thu, Mar 24, 2016, Edwin Aponte wrote:
>
> We want to predict peptide structures in vacuum, to calculate their
> collision cross sections and compare them with ion mobility spectrometry
> results. We want to use polarizable force fields and compare with ff14SB.
>
> Is it right to use ff14ipq in vacuum? Do you know any other polarizable
> force field that could be used in vacuum?
In the upcoming release of AmberTools16, we will have a learpc.ff15ipq_vac
file, which uses vacuum charges, and which was fit against vacuum quantum
energies. This is the closest thing Amber has to a vacuum force field for
peptides: note that (as Carlos pointed out) it is not a polarizable force
field, and has not been tested very much (or at all) on real peptides in the
gas phase.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 24 2016 - 10:00:04 PDT
