> Many thanks for the reply. Actually, this did not do what I want. It
> created output frames with all CA atoms in each frame. I wanted to create
> files for each CA atom with concatenated coordinates corresponding to the
> time evolution of the different frames.
So running the indicated command and then writing/running a 'splitter'
program on the output to generate a file per CA would be appropriate.
Learning to program is very useful.. here is pseudocode to get you started:
for i=0; i<NRES; i++
files[i] = open("file.i")
while true
read a crd set of CA's
if EOF break
for i=0; i<NRES; i++
for j=0; j<3; j++
write(files[i], crd[i*3+j])
write(files[i], ' ')
for i=0; i<NRES; i++
files[i].close()
Bill
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Received on Mon Aug 02 2010 - 12:00:07 PDT
