On Tue, May 24, 2011, hanlu0366 wrote:
>
> Now I am simulating a molecular crystal ,but after MD ,the structure
> of cell (supercell) is disintegrated . I think it is a cause lacking
> a reasonable boundary condition . I want to estiblish a periodic
> box without solvent to compute the ststic-electonic interaction to
> keep the form of crystal of supercell unchanging, so inquire mehods
> estibilishing such box .
There is a tutorial that walks you through setting up crystal simulations...
try to follow the ideas presented there to see if that helps.
....dac
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Received on Wed May 25 2011 - 00:30:03 PDT
