AMBER Archive (2006)

Subject: Re: AMBER: question about solvatecap commander

From: David A. Case (case_at_scripps.edu)
Date: Tue Mar 07 2006 - 21:32:12 CST

On Tue, Mar 07, 2006, aini_at_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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu