On Fri, May 12, 2017 at 8:15 AM, David A Case <david.case.rutgers.edu>
>> 2. mdgx/pymdgx
> Should not be ported. pymdgx should probably be abandoned. mgdx is
> really just an experimental playground for Dave Cerutti
I would keep pymdgx for a while. That's my experiment too.
The catch here is that it's super-easy to expose mdgx to Python (took
me about few hours). Try to add more variables to pysander (e.g:
restraint_mask), you will see. ;)
Hai
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Received on Fri May 12 2017 - 08:00:02 PDT
