Hello Amber users!
I am trying to simulate the interactions of adenine in water but I dont know
how to set up the constant volume (NVT ? NTB=1?) conditions so the
simulation does not "dilute" in space. How can I set up a box of, for
example 15x15x15 A so the sim takes place in there?
What is the correct number of molecules to put in a simulation like this?
For example, I know that in a NMR study, they use concentrations in the
order of pico-moles. If you have a box of 15x15x15 A, how many molecules
you have to put in the initial PDB file?
Thank you very much!
Rodrigo.
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Received on Fri Mar 19 2010 - 07:00:02 PDT
