Hi Amber users,
Is it true that one cannot perform qmmm calculations with the pmemd module, even in the current Amber11? If so, why is this? Currently I'm using sander, but after using pmemd for classical simulations, I notice the huge decrease in performance. Is sander the only option here for qmmm MD jobs or can pmemd be implemented? Is there any advice on how to speed up the qm run?
Many Thanx,
Maura
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Received on Thu Aug 11 2011 - 16:30:04 PDT
