Thanks for the quick response Dr. Steinbrecher. It would appear that the error lay in the absence of the -ref switch in the sander command - the ntr parameter was set correctly. I have since made the necessary adjustment and have resubmitted my job for processing.
Thanks again and do have a great day!
Patrick
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of Thomas Steinbrecher
Sent: Saturday, March 08, 2008 2:18 PM
To: amber.scripps.edu
Subject: Re: AMBER: Clarification on error message
Hi Patrick,
did you specify a reference coordinate file with the -ref switch in your
sander command? If yes, is that file present and readable to your process?
Did you set ntr=1 in your mdin file so that sander expects a reference
file?
Regards,
Thomas
Dr. Thomas Steinbrecher
The Scripps Research Institute
10550 N. Torrey Pines Rd.
San Diego CA 92037, USA
On Sat, 8 Mar 2008, Campbell, Patrick wrote:
> Good Morning AMBER Analysts,
>
> I have an error in a minimization output file which I was hoping you would clarify.
>
>
> Unit 10 Error on OPEN: refc
>
>
> I have attached the output file for reference.
>
> Thanks for your assistance and do have a great day!
>
> Patrick
>
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Mar 09 2008 - 06:07:56 PDT
