AMBER Archive (2002)

Subject: group input in ANAL

From: Elizabeth K. White (ekwhite_at_goober.cs.colorado.edu)
Date: Fri Jan 25 2002 - 16:11:13 CST


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