Sure, I can get it done by tomorrow.
As for the regression tests, do you just mean the amber test suite? I will specify old values for the pb options in the input files so that the result won't be changed. Actually this is what I have been doing.
Best,
Qin
On Mar 5, 2012, at 1:42 PM, David A Case wrote:
> 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 - 15:00:03 PST
