[gmx-users] fix protein (backbone and sidechain) and equil. solvent

t.peter.Mueller at gmx.net t.peter.Mueller at gmx.net
Mon Jun 2 00:16:14 CEST 2008

Hi dear Gromacs users,

I'm new to Gromacs. Sorry if this is a simple question, but I couldn't find anything useful via Google and co.

>From an old simulation I have a xtc trajectory (protein without waterbox).
I want to restart from a frame of the xtc a new simulation.
I added to this frame all ready a waterbox.
To avoid any "hotspots" or similar I want to run a short equilibration run for the water molecules and keep the protein (all atoms: backbone+ sidechain) fixed.
Can anyone point me to a tutorial, example script or something similar?

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