On Mon, 10 Jul 2006 15:13:19 +1200
"erwin berthier" <[EMAIL PROTECTED]> wrote:
Hello Mark and Jay,
Thanks for your advice. I see that if I start a system
quite less
dense and let it equilibrate during the run it avoids a
lot of
problems. If I don't do that even the energy
minimisation process
fails. But that seems to work now.
I thought about removing some particles by hand but is
there a program
that redistributes atom numbers (somehow I don't have
the motivation
for a 100000 atom system)... It would be a pretty easy
script to write
though, but if the tool already exists...
editconf -f toto.gro -o toto-cleaned.gro would give the
right number in the output. Don;t forget to change the
total atom number at the begining of the file.
About that pressure scaling problem what is the
importance of tau_p?
What does it mean if I change it from 1 to 100 for
example?
Cheers,
Erwin
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