[Dock-fans] about AMSOL7's input file

Gaokeng Xiao gkxiao at people.com.cn
Thu Apr 28 07:46:23 PDT 2005


dear All,
     There were some attachment files: lig.mol2, lig.dat, lig.out, fort.12, fort.19, fort.20, fort.21 about a amsol's result I ran. I just typed : amsol < lig.dat > lig.out 
     I donnot know how to extract charges from lig.out to lig.mol2.
     And the files fort.19 and fort.20 is empty? Why ?
     Yes,RemoveJunkLines.awk,SeprAmslOut.pl, Get5Colum.awk do miss in the supp. material.
      
      

	

======= 2005-04-28 11:03:40 wrote£º=======

>-----BEGIN PGP SIGNED MESSAGE-----
>Hash: SHA1
>
>Hi all,
>
>the following  hard coded scripts are missing from the supp. material.
>
>awk -f /hunter/condor/home/bin/RemoveJunkLines.awk $1 > $1.tmp
>/hunter/condor/home/bin/SeprAmslOut.pl $1.tmp $1.l $1.c $1.t
>awk -f /hunter/condor/home/bin/Get5Colum.awk $1.c > $1.d
>
>perhaps you can dig them up or post them john?
>cheers
>
>Kim
>
>>
>Dr Kim Branson
>Peter Doherty Fellow
>Protein Structure and Function
>St Vincents Institute for Medical Research
>41 Victoria Parade, Fitzroy
>Victoria 3065, Australia.
>Phone: +613 9288 2480
>Fax: +613 94162 676
>Ph +613 9662 7136
>kbranson at svi.edu.au
>kim.branson at gmail.com
>www.svi.edu.au
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>iD8DBQFCcFKM3QNu8KNs0LgRAgNgAJ9ZzkICB6anmL0vsDynQgPROJ/K+ACfQpgc
>vXFjL5iU702uFOAIvxkyyzc=
>=kEsp
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= = = = = = = = = = = = = = = = = = = =
			

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¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡Gaokeng Xiao
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡gkxiao at people.com.cn
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2005-04-28

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