Created
October 14, 2013 15:05
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Generate scaling factors for each atom of a PDB based on atom type
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| awk '{ | |
| printf "%s\n", substr($3,1,1) | |
| }' amber/heat7.chm.pdb | awk '{ | |
| if ($1=="H") {print "Sfj(",NR,")=0.85"} | |
| else if ($1 == "C") {print "Sfj(",NR,")=0.72"} | |
| else if($1 == "N") {print "Sfj(",NR,")=0.79"} | |
| else if($1 == "O"){print "Sfj(",NR,")=0.85"} | |
| else if($1=="P"){print "Sfj(",NR,")=0.86"} | |
| else if($1=="S"){print "Sfj(",NR,")=0.96"} | |
| }' |
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Amber scaling factors:
H 0.85
C 0.72
N 0.79
O 0.85
P 0.86
S 0.96