On Thu, Jun 27, 2002, Monica wrote:
>
> getting box info from bottom of parm
> getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info
> not found in inpcrd
You are telling sander that you have a periodic system (ntb=1), but there
is no "box information" (i.e. sizes of the periodic cell) in the input
coordinate file. This is generally provided by using the solvateBox,
solvateOct or setBox commands in LEaP.
So you should look to see how you set up the system in LEaP, to make sure
that it is periodic. If you have problems, you may need to post your
LEaP input script.
...hope this helps...dac
Received on Thu Jun 27 2002 - 07:38:30 PDT
