I believe many people are eagerly looking forward to that. The
parametrization is definitely the most important thing for a FF.
However, it also would be important if someone can start to write a
dedicated tutorial for this FF. eg: how to build a membrane system, how
to equilibrate the whole system and so on. I also use other MD tools
before, to be honest, the tutorial and manual is not as clear as the
other tools. Probably someone can consider learn from other MD tutorial
so that it would be more clear to the users.
best
Albert
On 06/25/2012 07:14 PM, Benjamin Madej wrote:
> I'd like to add to this discussion:
>
> As many of you know, parameterization is a task that is expensive in time
> and computational resources. The goal is to assemble appropriate parameters
> for the lipids so that we have a reasonable force field that is fully
> compatible with the other Amber force fields.
>
> We've submitted the Lipid11 force field paper, and it's still in review.
> What's important about Lipid11 is that it established a reasonable (modular)
> framework for further parameterization. The paper has a description of the
> new charge derivation for the phospholipids that was released with Lipid11.
> With the framework of Lipid11, we have a strong foundation for further
> refinement and re-parameterization.
>
> We are currently re-parameterizing several other parameters of the force
> field. However, the parameter fitting and testing takes a long time. The
> testing process is the most time-intensive task so that we can really
> evaluate how the parameters affect lipid bilayer systems. It's good to have
> other people already testing the current parameter set and seeing what it
> can do.
>
> We will release updates as soon as we have evidence that they are
> appropriate for the phospholipid systems we're all looking at.
>
> All the best,
> Ben Madej
> Walker Molecular Dynamics Lab
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Received on Mon Jun 25 2012 - 11:00:03 PDT
