There is a fair body of work suggesting that water models are as important
(or more) than the solute force field for things like IDPs.
On Thu, Nov 3, 2022, 5:57 PM Matthew Guberman-Pfeffer via AMBER <
amber.ambermd.org> wrote:
> Dear AMBER community,
>
> Are there settings for 1-4 interactions (or the like) that need to be set
> to specific values to run simulations using the CHARMM 36m force field with
> PMEMD?
>
> I'm going to also use ff14sb, but some have claimed in the literature that
> CHARMM36m is better for amyloidogenic proteins., so I want to run two sets
> of simulations.)
>
> I’ve already used chamber to convert the topology.
>
> Any other suggestions for modeling fibrils of a disordered protein are
> also welcome!
>
> Best,
> Matthew
>
>
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Received on Thu Nov 03 2022 - 15:30:03 PDT
