[gmx-users] setting up a random system

erwin berthier erwindownunder at gmail.com
Mon Jul 10 05:13:19 CEST 2006

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...

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?


More information about the gromacs.org_gmx-users mailing list