Re: AMBER: question about solvatecap commander

From: David A. Case <>
Date: Tue, 7 Mar 2006 19:32:12 -0800

On Tue, Mar 07, 2006, 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.


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Received on Sun Mar 12 2006 - 06:10:14 PST
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