On Thu, Nov 10, 2005, Yong Duan wrote:
>
> Looks like the LES code is gone when you turn on extra points
> (hopefully, nobody has tried this combination yet).
If you find a combination of input options that will not work, please add
an
appropriate error message to mdread().
> I can understand the need to change the excluded atom list with extra
> points. But I thought it should be done in things like Leap, perhaps add
an
> extra line in prep file to indicate which part is special and needs to
be
> dealt with in Leap.
I'm confused here: what do you mean by a "special" part?
Note that the PIMD and NEB options also modify the excluded atom list that
is
present in the prmtop file. Given that the excluded atom "list" can
become
too large to be stored in the prmtop file, or even to be in memory, such
accommodations seem inevitable.
....dac
Received on Wed Apr 05 2006 - 23:49:49 PDT
