How to set up some positional constraints

Discussions on how to set up simulations, typically starting from a pdb file.
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ldav
Posts: 8
Joined: Wed Jul 23, 2008 9:38 am

How to set up some positional constraints

Post by ldav » Wed Aug 06, 2008 11:16 am

I am using GBIM with some explicit solvent molecules included into the active site. Is it possible to apply some positional constraints on these water molecules to prevent them to go away from the active site? I have not seen so far any way to add constraints within Hippo.

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