[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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