On 18.01.2012 07:31, Ravi Kumar Venkatraman wrote:
Dear All,
I have ran a 10 ns production run for chloranil in 500 methanol solvent box. I
want to get the coordinates of solvent and solute at different time steps from
the trajectory file (*.xtc). Can anybody tell me how to extract the details
using
In the directory of the xtc file, the (2'nd) command
$> mkdir GRO
$> trjconv -noh -novel -skip 1 -sep -nzero 4 -o GRO/out.gro
will save every single frame of your simulation in
a .gro file into a subdirectory GRO/
If you don't wan't every single frame, use
"-skip 2" in the above option to get every
second frame.
mwa
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