We really need to come up with a coherent plan for PMEMD. It cannot become
a Sandbox. That is unmaintainable...
On Wed, Feb 12, 2014 at 3:15 PM, Gerald Monard <
Gerald.Monard.univ-lorraine.fr> wrote:
> Do you mean that if we 'crave' QM/MM, it should be implemented in pmemd?
> (before Friday?)
>
> Joke aside, what's interesting with sander it that one has a program
> that can express energy in many different ways (many different MM +
> QM/MM + QM) and one can use any of these energy definitions to do plenty
> of things.
> I like this idea of 'sander fits all' and 'pmemd is fast, but not for all'.
>
> Gerald.
>
> On 02/12/2014 11:02 PM, Ross Walker wrote:
> > Do you truly 'crave' QM/MM?
> >
> >
> > transitive verb
> >
> > crave verb \ˈkrāv\: to have a very strong desire for (something)
> >
> > Intransitive verb
> > : to have a strong or inward desire <craves after affection>
> >
> >
> > ;-)
> >
> >
> > On 2/12/14, 2:58 PM, "Jason Swails" <jason.swails.gmail.com> wrote:
> >
> >> On Wed, Feb 12, 2014 at 5:46 PM, Scott Le Grand
> >> <varelse2005.gmail.com>wrote:
> >>
> >>>
> >>> What's left in Sander that people crave for in PMEMD?
> >>>
> >>
> >> QM/MM.
> >>
> >> --
> >> Jason M. Swails
> >> BioMaPS,
> >> Rutgers University
> >> Postdoctoral Researcher
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> --
>
> ____________________________________________________________________________
>
> Prof. Gerald MONARD
> SRSMC, Université de Lorraine, CNRS
> Boulevard des Aiguillettes B.P. 70239
> F-54506 Vandoeuvre-les-Nancy, FRANCE
>
> e-mail : Gerald.Monard.univ-lorraine.fr
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Received on Wed Feb 12 2014 - 15:30:05 PST
