I am having a hell of a time getting ANAL to believe in my groups for
energy decomposition. I can find other emails to the list from people who
had this problem, but there are no replies to enlighten me. Can anyone
give me a hint about this?
Many thanks, E
My analin file is this:
TITLE 'PGB'
1 0 0 0 5 1
0 0.0 0.0 0.0 0.0
1 0 1 0 50 0
15. 2.0 1.2 4.0
1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
IOPT 'ENERGY'
TITLE pgb1
RES 1 10
END
TITLE rest
RES 11 999
END
END
STOP
It reads in the coordinates, but not the groups. Here's the analout:
---------------------------------------------------------------
Amber 5.0 ANAL: Static Analysis for Energy/Structure UCSF 1997
---------------------------------------------------------------
1. RESOURCE USE:
Memory Use Allocated Used
Real 500000 241031
Integer 800000 169149 (static)
| Max Nonbonded Pairs: 630851 packed 1 to a machine word
2. DATA CONTROL:
TITLE 'PGB'
NTX = 1 NTXO = 0 NRC = 0
NRCX = 0 NGRPX = 5 KFORM = 1
NTB = 0 BOXX = 0.000 BOXY = 0.000
BOXZ = 0.000 BETA = 0.000
NTF = 1 NTID = 0 NTN = 1
NTNB = 0 NSNB = 50 IDIEL = 0
RCUT = 15.00 SCNB = 2.00
SCEE = 1.20 DIELC = 4.00
IMAX EBMAX EANMAX EDIHMAX ENB14MAX
1 0.00 0.00 0.00 0.00
EEL14MAX ENBMAX EELMAX EHBMAX ECONSMAX
0.00 0.00 0.00 0.00 0.00
3. A T O M I C C O O R D I N A T E S
NUMBER OF ATOMS = 12463
Received on Fri Jan 25 2002 - 14:11:13 PST
