On Sun, Nov 30, 2014, Jorgen Simonsen wrote:
>
> Sorry for the missing information - so I am trying to create an octahedral
> geometry with six point charge around the main atom.
> EXTRA POINTS: nnb too small!
> nnb,ntot = 22 60
It's not clear from your description that you even *have* extra points. Do
the names of your atoms begin with "EP"?
>
> I am not quite sure how to fix this appropriately. I looked at the code for
> extra_pts.F90 I tried to treat the points as regular atoms but same crash
> as above.
Again, email is a hard medium to discuss these sorts of problems. We only
know a bit about what you did: for example, what changed when you "tried to
treat the points as regular atoms"? The error is still in the extra points
code, so you must not have been successful in doing that.
> I also tried the frameon=1 but resulted in a new error:
>
> namelist read: missplaced = sign
> Cannot match namelist object name 1,
>
> so the key word is not recognized as input.
This is not usually the error that would be given if the keyword were not
recognized. "misplaced = sign" suggests some other syntax problem.
Be sure that frameon is in the &ewald namelist. But also note that frameon=1
is the default, so it's not clear that adding this will have any effect.
To be sure, it's pretty hard indeed to make an octahedral system in Amber.
You are probably going to have to solve most of this yourself, by adding
debugging print statements or other means. You might start by tracing down
why you are getting extra point errors when you are trying to have no extra
points.
....dac
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Received on Mon Dec 01 2014 - 04:30:02 PST
