analysis problem

From: Eoin Galligan <paxeg_at_nottingham.ac.uk>
Date: Mon 08 Oct 2001 14:12:22 +0100

Hi

I'm having a problem with the analysis module ANAL. My in file is read but then it stops. The files are below - any ideas where I'm going wrong?

Regards, Eoin Galligan


anal input for dhfr mtx
   1 0 0 0 0 1
   0 0.0 0.0 0.0 0.0
   1 0 2 1 999 1
 999.0 2.0 1.2 1.0
 0
 ENERGY
 GROUP1
 RES 163
 END
 GROUP2
 RES 15
 END
 END
 STOP



          ---------------------------------------------------------------
          Amber 5.0 ANAL: Static Analysis for Energy/Structure UCSF 1997
          ---------------------------------------------------------------



   1. RESOURCE USE:


     Memory Use Allocated Used
     Real 500000 60998
     Integer 800000 101459 (static)

 | Max Nonbonded Pairs: 1397082 packed 2 to a machine word


   2. DATA CONTROL:

   anal input for dhfr mtx

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

     NTB = 0 BOXX = 0.000 BOXY = 0.000
     BOXZ = 0.000 BETA = 0.000

     NTF = 1 NTID = 0 NTN = 2
     NTNB = 1 NSNB = 999 IDIEL = 1

     RCUT = 999.00 SCNB = 2.00
     SCEE = 1.20 DIELC = 1.00

     IMAX EBMAX EANMAX EDIHMAX ENB14MAX
         0 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


 rdparm transformed trajectory, parm was dhfr-mtxwat.top

          NUMBER OF ATOMS = 2611


  End of Input File Reached
Received on Mon Oct 08 2001 - 06:12:22 PDT
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