[gmx-users] protein+2water molecules
dikov at mail.univ.kiev.ua
Tue Nov 13 09:25:07 CET 2001
Is it possible while converting trajectory from trr to xtc (or any other format, using trjconv) to obtain protein plus few water molecules which are of my interest. I mean that there are 2 water molecules in active site which trajectory is important for me and I want to see them in my trajectory after removing the bulk solvent molecules. Or another way like this: to create a sphere with definable center and radius (for example with its center in the center of active site). All solvent molecules which are within the shpere become visible in converted trajectory.
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