On Tue, Mar 07, 2006, aini.umdnj.edu wrote:
>
> getting new box info from bottom of inpcrd
> | peek_ewald_inpcrd: Box info not found in inpcrd
> |Largest sphere to fit in unit cell has radius = NaN
This is just a guess (you didn't provide much information to go on):
It sounds like you have ntb=1 (the default) but your input coordinates
are not set up for a periodic simulation. If you are using a "cap"
simulation, you have to set ntb=0 in your mdin file.
Check this out; if not, you need to provide more information, such as your
input files.
...dac
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Received on Sun Mar 12 2006 - 06:10:14 PST
