Hello,
Assuming that the centre of mass is close to the centre of geometry for a
protein, you could use
grep -e "^ATOM\|^HETATM" 1AQB.pdb | cut -b 31-54 | \
awk '{ x+=$1; y+=$2; z+=$3; } END \
{print "Centre of mass: (" x/FNR "y/FNR " z/FNR"}'or you could use G. Kleywegt's 'moleman2' and use the 'stat' command. Tim On Thursday 10 May 2007 09:43, Nian Huang wrote: > Dear all, > > I was trying to do a NCS averaging of the map using Resolve. I had a > partial model, which generated a rotation and translation matrix by > program lsqkab. Resolve also requires a center of mass input. Do you > know any program can estimate it either by map or pdb file? > Thanks. > > Nian Huang > Department of Biochemistry > Univ of Texas Southwestern Medical Center -- Tim Grune Australian Synchrotron 800 Blackburn Road Clayton, VIC 3168 Australia
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