On Mon, Mar 05, 2012, Qin Cai wrote:
>
> Recent changes in pbsa is to make sure the code is consistent with the
> manual. In Amber 11, we kept a lot of keywords backward compatible and
> in this release, they are either phased out or changed to optimal value
> that have been tested extensively and published, such as cavity_surften
> and cavity_offset. We're sorry we did this late but it's a necessary
> move. In the next few days, you'll probably see more updates on the code
> and test cases for the above purpose. Of course we'll test all before we
> push.
Can you make these changes really soon? We really need to get to a stable
code, which is not changing every day! Starting on Wed., I am going to
require that all proposed changes go through me.
Also, is it possible to specify a set of parameters that will be equivalent to
the defaults that were used in Amber11? Otherwise, the regression tests are
much less useful.
...thanks...dave
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Received on Mon Mar 05 2012 - 14:00:03 PST
