vips g wrote:
Hello users,
I am trying to simulate Hydrogen and Oxygen gas diffusion pathways in
a protein.
First I have simulated the protein in a water bath for 50 ps .
Now I want to simate it in a box containing either only gas molecule or
both gas+water molecule.
I have used genbox to replace some water molecule randomly with hydrogen
gas molecule.
The problem is that when I am prepairing the top file fo this system it
is not identifying the hydrogen gas molecule.
Please tell me the way by which I can do this simulation.
Kindly also tellme about some papers related to this work.
Sincerely
you will have to do literature search yourself.
most likely hydrogen is going to be difficult.
Vipul Gupta
ICL
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