set dir [pwd]
mol new ${dir}/ache.psf type {psf}
mol addfile ${dir}/ache.pdb type {pdb} waitfor all
mol addfile ${dir}/acheminnpt.dcd type {dcd} waitfor all
set molnum 0
set skip 1
set backframe0 [atomselect $molnum backbone frame 0]
for {set i 0} {$i < [molinfo $molnum get numframes]} {incr i $skip} {
set pro [atomselect $molnum protein frame $i]
# Change 'protein' to "resid N to Z" to suit your needs.
set back [atomselect $molnum backbone frame $i]
set trans_mat [measure fit $back $backframe0]
$pro move $trans_mat
set k [expr $i/$skip]
$pro writedcd ${dir}/dcd/project-pdb-$k.dcd
}
Now generate a protein-only psf file. At this stage you should have n number of dcd files. To join them all in to one dcd file,
mol new ${dir}/ache_protein.psf
set pro_frames [expr [molinfo $molnum get numframes]/$skip ]
for {set j 0} {$j < $pro_frames} {incr j 1} {
mol addfile ${dir}/dcd/project-pdb-$j.dcd
}
set top [molinfo top]
animate write dcd {${dir}/dcd/project_protein.dcd} beg 0 end [expr $pro_frames - 1] skip 1 [molinfo top]
The last step is where the individual files are stitched together.
mol new ${dir}/ache.psf type {psf}
mol addfile ${dir}/ache.pdb type {pdb} waitfor all
mol addfile ${dir}/acheminnpt.dcd type {dcd} waitfor all
set molnum 0
set skip 1
set backframe0 [atomselect $molnum backbone frame 0]
for {set i 0} {$i < [molinfo $molnum get numframes]} {incr i $skip} {
set pro [atomselect $molnum protein frame $i]
# Change 'protein' to "resid N to Z" to suit your needs.
set back [atomselect $molnum backbone frame $i]
set trans_mat [measure fit $back $backframe0]
$pro move $trans_mat
set k [expr $i/$skip]
$pro writedcd ${dir}/dcd/project-pdb-$k.dcd
}
Now generate a protein-only psf file. At this stage you should have n number of dcd files. To join them all in to one dcd file,
mol new ${dir}/ache_protein.psf
set pro_frames [expr [molinfo $molnum get numframes]/$skip ]
for {set j 0} {$j < $pro_frames} {incr j 1} {
mol addfile ${dir}/dcd/project-pdb-$j.dcd
}
set top [molinfo top]
animate write dcd {${dir}/dcd/project_protein.dcd} beg 0 end [expr $pro_frames - 1] skip 1 [molinfo top]
The last step is where the individual files are stitched together.
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