[gmx-users] Output trajectory frames as separate coordinate files

Peter Mawanga peter.mawanga.lagos at gmail.com
Thu Feb 20 14:15:25 CET 2020


Hello everyone

Is it possible to output different frames of a .trr trajectory as single
.gro files without supplying an index (<frame>.ndx) file each time?

In VMD this can be achieved with:

set mol [molinfo top]
set sel [atomselect $mol all]
set n [molinfo $mol get numframes]
for {set i 0} {$i < $n} {incr i} {
  $sel frame $i
  $sel update
  $sel writepdb $i.pdb
 }
$sel delete

I am searching for a similar command in Gromacs if feasible where just
supplying the frame number would be fine or a workaround. Thank you for
your assistance.

-- 
Cheers
Peter


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