Try spacing out your parameters - and not using commas.
Here is an example anal.in file that worked OK for me, though I was only
looking at one residue.
TITLE
1 0 0 0 0 1
0 110.5526651 110.5526651 110.5526651 1.09471219E+02
1 0 0 0 0 0
9.0 2.0 1.2 1.0
1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1000.0
ENERGY
Ligand
RES 1
END
END
>===== Original Message From "Xiao He" <hx.itcc.nju.edu.cn> =====
>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.itcc.nju.edu.cn
> 2004-03-26
>
>
>
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Chris Moth
chris.moth.vanderbilt.edu
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Received on Fri Mar 26 2004 - 03:53:00 PST
