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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Received on Fri Mar 26 2004 - 03:53:00 PST
