Dear all,
I have the following ac file:
----------------
--Link1--
%chk=molecule
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2)
iop(6/42=6) opt
remark line goes here
1 1
N -1.5610 -6.3170 13.8420
H -1.1260 -7.1890 13.5780
C -1.2580 -5.7560 15.1880
H -2.1820 -5.5360 15.7030
C -0.4500 -6.7740 15.9970
H 0.3770 -7.1300 15.4040
H -1.0860 -7.6050 16.2650
S 0.1800 -5.9910 17.5030
C -0.4460 -4.4700 15.0230
O 0.6070 -4.4640 14.4180
Zn 1.5170 -7.5220 18.5860
---------------
ANd I use the following command to get the respin
file:
------------------
nohup $AMBERHOME/exe/respgen -i input.ac -o 1.respin1
-f resp1
------------------------
Then I use the following command to get the respout
file"
------------
nohup $AMBERHOME/exe/resp -o -i 1.respin1 -o
fenghui.respout1 -e sustiva.esp -t qout_stage1
----------------------
But the following message occurs:
-------------------------
Amber 9 RESP
unknown flag: 1.respin1
usage: resp [-O] -i input -o output -p punch -q qin
-t qout -e espot -w qwts -s esout
-------------------------
Will you please tell me why 1.respin1 is a unknown
flag?
I am looking forward to getting your reply.
Best regards.
Fenghui Fan
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Received on Sun Nov 26 2006 - 06:07:34 PST
