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[Question #76874]: How to retain structural water molecules during simulation.

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From: Eze <question76874@xxxxxxxxxxxxxxxxxxxxx>
Date: Mon, 13 Jul 2009 16:23:17 -0000
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New question #76874 on gedit in ubuntu:
https://answers.launchpad.net/ubuntu/+source/gedit/+question/76874

 Iso-1-cytochrome c contains some water molecules that are of structural importance to the heme protein. I am interested in retaining these structural water molecules during simulation. I have not been successful. Each time I try running the water box (or water sphere) simulation with any water molecule not removed, I get an error message that reads, "HT HT OT needs angle parameter". But when I remove the water molecules, the simulation runs sucessfully. 
However, I need to run the simulation with some water molecules retained. Please how can I do this?
Thanks
Eze




  

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