Yes on PMEMD matching Sander for the default. I changed it for both.
All the sander test cases are broken and will need up dating anyway. So now is the time to change any defaults that will break test cases so we don't have to do all the test updates twice.
> On Feb 26, 2016, at 5:56 PM, David A Case <david.case.rutgers.edu> wrote:
>
> On Fri, Feb 26, 2016, Ross Walker wrote:
>>
>> We still have ioutfm=0 as default in git master for pmemd.
>>
>> Secondary question - could we also make ntxo=2 default at the same time?
>> (not as critical now ntwr = nstlim by default).
>
> I favor these changes...sounds like now is a time when we are considering
> lots of changes in defaults, and these are good ones. And this would not
> make old inputs fail...they would just have different output formats, which
> seems OK to me.
>
> Question is, though, should we not have defaults for pmemd and sander be the
> same? I'd like to have as few differences between the two programs as
> possible.
>
> ...dac
>
>
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Received on Fri Feb 26 2016 - 18:30:03 PST
