14-scaling

[Ewald Pauwels]

Dear Axel,

> for NH3 the 1-4 scaling is irrelevant.
Ouch! Hmmm, working too late at night has its downside. Looking again
at the regtests, it only now hit me that indeed for all systems 1-4 is
either irrelevant or should not be taken into account.

> please note that this example uses a gromos _format_ input,
> but the actual forcefield is different (OPLS/AA, if i remember
> correctly).
> this is probably the general key to your confusion.
Indeed, thanks for pointing this out.

> what we'd rather need is a proper tutorial, with proper input
> examples for typical uses of cp2k. ...or just a collection of "good"
> example inputs with a few comments to begin with. any takers?
I'm up for writing a set of input-files for MM and QM/MM on a short
polypeptide ('cause everyone wants to be bio lately, no?). When
they're finished I'll post them somewhere and then the nitty-gritty-
ing may begin, because I'm sure there will be things in there that can
be optimized ;-).

Sincerely,
Ewald.