[gmx-users] on the NPT equilibration of the on-line tutorial of lysozyme

Acoot Brett acootbrett at yahoo.com
Thu Apr 12 20:53:50 CEST 2012

Dear All,
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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120412/0adbfc20/attachment.html>

More information about the gromacs.org_gmx-users mailing list