On Wed, Feb 12, 2014, Ross Walker wrote:
> One thing I would like to avoid though as much as possible is people
> adding incomplete new methods to PMEMD. E.g. adding a new VDW potential
> but not supporting IPS or GB. We shouldn't be doing this unless there is a
> real technical reason for not being able to do it.
I agree, but would argue that we should *not* allow 12-6-4 and GB
together, since it (12-6-4) was never parameterized for that model, and I
have a general bias against allowing (or at least, against encouraging)
explicit ions in GB simulations. I hope it's easy to catch that
combination and disallow it (in both sander and pmemd.)
This could, of course, be revisted in future releases, if the combination is
demonstrated to be useful.
On a related note, should we not remove (or #ifdef out) the "charge relocation"
model? I don't think that has been well tested enough to support
publically. The clean thing to do would to make a new branch, then remove
traces of this in the master.
...dac
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Received on Wed Feb 12 2014 - 14:00:02 PST
