AMBER Archive (2007)

Subject: Re: AMBER: Thermodynamic Integration (TI) error: "numgroup must be 2 if icfe is set"

From: David A. Case (case_at_scripps.edu)
Date: Wed May 16 2007 - 11:04:57 CDT

On Wed, May 16, 2007, S. Jamal Rahi wrote:

>
> I am trying out the thermodynamic integration tutorials I have found
> online:
> http://amber.scripps.edu/tutorial/shirts/index.html
> or
> http://dasher.wustl.edu/bio5476/labs/lab-05/c162.html
>
> Sander is giving me the same error in both cases and I am unable to find
> any information about it online:
>
>
> -----------------------------------------------------------------------
> Output file:
> ....
> numgroup must be 2 if icfe is set
>
> *** input error(s)
> -----------------------------------------------------------------------

The tutorial is written for Amber 8, and has not (yet) been updated for Amber
9. Note that this tutorial is no longer linked from basic tutorial page
(http://amber.scripps.edu/tutorials/). If you want to see how to do TI
in Amber 9, look at tutorial A6.

...dac

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