AMBER Archive (2004)

Subject: AMBER: a question about anal

From: Xiao He (hx_at_itcc.nju.edu.cn)
Date: Thu Mar 25 2004 - 21:06:10 CST


Hi

I want to calculate the interaction energy between 2 residues.

This is my input analin

TITEL
 1,1,0,0,0,1
 0,1,1,1,90
 1,0,0,0,0,0,
 20,2.0,2.0,4
 1,2,2,2,2,2,2,2,2,2
 ENERGY
GROUP
Title one
RES 68
END
Title two
RES 161
END
END

I have prepared the test.top,test.crd

anal -i analin -o analout -p test.top -c test.crd -O

OUT:
'PGFIO-F-215/formatted read/unit=21/formatted/unformatted file conflict.
 File name = test.crd unformatted, sequential access record = 0
 In source file _getcmn_.f, at line number 53 '

and the output analout file:

   2. DATA CONTROL:

  TITEL

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

     NTB =***** BOXX = 0.000 BOXY = 0.000
     BOXZ = 0.000 BETA = 0.000

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

     RCUT = 20.00 SCNB = 2.00
     SCEE = 2.00 DIELC = 1.00

     IMAX EBMAX EANMAX EDIHMAX ENB14MAX
     ***** 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

It seems NTX,NTB,NTF,IMAX are not read in.
What's the problem?

Thanks!
                                 

        Xiao He
        hx_at_itcc.nju.edu.cn
          2004-03-26

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