jlenz wrote:
Hi,
I doing REMD simulations on a variety of peptides for 5 different
temperatures.
Since the output trr files are very big before the compression I tried
to give the mdrun function the -x option in order to write out
compressed files.
Unfortunately that does not work. There is no xtc file written out.
Instead, there occur the five different traj.trr files.
Is there a chance to directly write out compressed files ? What did I do
wrong ?
set
nstxtcout = value
in your mdp file.
Thanks for an answer,
Joern
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