AMBER Archive (2007)

Subject: AMBER: regarding non bonded energy caculations

From: gurpreet singh (gps.iitm_at_gmail.com)
Date: Mon Oct 01 2007 - 00:41:47 CDT

Hello Amber users
Thanks Abi for your reply:

I am using Amber 9 for the simulations. I want to calculate the non bonded
interaction energies for some atoms in the system, for that purpose i am
using the Anal module available in the Amber. While executing i am getting
the following error
....................................

Number of NB Res pairs =33325281 exceeds max = 390256

........................................

Please tell me, how can i rectify this problem ?

Following is my input file
......................................................................
  1 0 0 0 0 1
   0 0.0 0.0 0.0 0.0
   7 0 0 0 0 0
 99.0 2.0 1.2 1.0
   1 10.0 10.0 10.0 10.0 10.0 10.0 20.0 10.0 10.0
ENERGY
 first residue
RES 50
END
 second residue (or group of atoms)
RES 944
END
END
STOP

....................................................................

Wating for your reply

Thanks & Regards
Gurpreet

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