> In amber6, the box information from restart files will override A, B,
>and C in your input file. The box information specified in your
> input file will override that of parm file.
Does this mean box sizes in the restrt file will _always_
override those in prmtop, or only when ntx=6 or 7?
Only if the box is read (ntx=6 or 7).
>If you're using older version, I remember
>the box size should be better dividable by 2, 3 or 5
>to make the calculation faster.
This had to do with the ewald charge grid size (NFFTX,Y,Z in
http://amber.ch.ic.ac.uk/doc/), only loosely
related to the box dimensions.
>The larger the box size, more time is needed.
Better to say, the more atoms, the more time is needed.
Bill Ross
Received on Fri Feb 16 2001 - 12:35:36 PST
