Dear LAMMPS users,
I want to dump the velocities from the Lammps simulation to VMD via dump xtc/dcd
dump DUMP_xtc_polymer polymer xtc 2 ./polymer_T_209/DUMP_polymer/dump_polymer_2.xtc
dump_modify DUMP_xtc_polymer precision 1000000 sort id
a) the VMD-script extracting the coordinates works well:
mol new {dump_polymer_10.xtc} type xtc waitfor all
set sel [atomselect top {all}]
$sel frame 1
set coord [$sel get {x y z}]
b)
to get the velocities I substitute {x y z} with {vx vy vz}
on my machine(VMD 1.8.7) it produces the error (Uknown parameter “vx”)
on a cluster(VMD for LINUXAMD64 1.9.1) it prints { 0.0 0.0 0.0 } (although atoms move on the picture)
The same thing with the dcd format
Question:
Should I change the Lammps dump-command in order to write the velocities into the xtc/dcd file?
Dear LAMMPS users,
I want to dump the velocities from the Lammps simulation to VMD via dump
xtc/dcd
dump DUMP_xtc_polymer polymer xtc 2
./polymer_T_209/DUMP_polymer/dump_polymer_2.xtc
dump_modify DUMP_xtc_polymer precision 1000000 sort id
a) the VMD-script extracting the coordinates works well:
mol new {dump_polymer_10.xtc} type xtc waitfor all
set sel [atomselect top {all}]
$sel frame 1
set coord [$sel get {x y z}]
b)
to get the velocities I substitute {x y z} with {vx vy vz}
on my machine(VMD 1.8.7) it produces the error (Uknown parameter "vx")
on a cluster(VMD for LINUXAMD64 1.9.1) it prints { 0.0 0.0 0.0 }
(although atoms move on the picture)
The same thing with the dcd format
Question:
Should I change the Lammps dump-command in order to write the velocities
into the xtc/dcd file?
this is not possible. neither the xtc nor dcd format support this. to
store position and velocity data, you have to generate a custom style
dump with the suitable fields included.
axel.