AMBER Archive (2006)

Subject: AMBER: respin file

From: Fenghui Fan (fenghui_fan_at_yahoo.com)
Date: Sat Nov 25 2006 - 01:06:49 CST

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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