[gmx-users] on the NPT equilibration of the on-line tutorial of lysozyme
acootbrett at yahoo.com
Thu Apr 12 20:53:50 CEST 2012
For the on-line tutorial of Justin Lemkul on NPT equilibriation (http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/07_equil2.html), if we extend the npt simulation time from 100 ps to 200 ps, is any possibility that the black pressure curve would be smooth? Is this extension necessary in order to get the smooth black curve?
I install my gromacs under cygwin. When I do DISPLAY=:0.0 xmgrace -nxy Density.xvg,
only the non-smoothed black cure exist, and the red curve does not exist. Will you please tell me how to have the red curve occur?
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