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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Received on Wed Jul 27 2005 - 09:53:00 PDT
