AMBER Archive (2005)

Subject: AMBER: cutoff in ANAL

From: Madjid Taghdir (taghdir_m_at_yahoo.com)
Date: Wed Jul 27 2005 - 03:06:54 CDT

Dear Amber users;

I am using ANAL to calculate energy.

To calculate the interaction energy I used a large cutoff (30 oy higher) and get following ERROR:

"Number of NB Res pairs = 4655826 exceeds max = 65524"

Dose anyone know why I get this error and how I can solve this problem.

Best wishes.

2. DATA CONTROL:

TITEL

NTX = 1 NTXO = 0 NRC = 0
NRCX = 0 NGRPX = 70 KFORM = 1

NTB = 0 BOXX = 50.491 BOXY = 50.491
BOXZ = 50.491 BETA = 109.471

NTF = 1 NTID = 0 NTN = 0
NTNB = 0 NSNB = 0 IDIEL = 0

RCUT = 100.00 SCNB = 2.00
SCEE = 2.00 DIELC = 1.00

IMAX EBMAX EANMAX EDIHMAX ENB14MAX
0 1000.00 1000.00 1000.00 1000.00

EEL14MAX ENBMAX EELMAX EHBMAX ECONSMAX
1000.00 1000.00 1000.00 1000.00 1000.00

NUMBER OF ATOMS = 9907

loading the groups for analysis

----- READING GROUP 1; TITLE:
TITLE ONE
GRP 1 RES 22
Number of atoms in this group = 10
----- READING GROUP 2; TITLE:
TITLE TWO
GRP 2 RES 46
Number of atoms in this group = 10
----- END OF GROUP READ -----

non-bonded pairs are generated in residue base
and stored as residue pairs

"Number of NB Res pairs = 4655826 exceeds max = 65524"

 

Majid Taghdir

Department of Biophysics

Tarbiat Modarres University.

Tehrn, Iran.

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