Re: periodic box size

From: Bill Ross <>
Date: Fri 16 Feb 2001 12:35:36 -0800 (PST)

> 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, 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
Custom Search