[AMBER] which solvent model to use with solvateCap

From: <peter.schmidtke.discngine.servier.com>
Date: Mon, 27 Jul 2015 11:12:18 +0000

Dear Amber users,

I would like to use the TIP4P solvent model with the amber force field. After some reading I found that using the TIP4P-Ew was recommended when running PME simulations.
However I also run non periodic simulations (using solvateCap in tleap to create for instance a solvent sphere that I constrain later in the simulation). Can I also use the same water parameters (TIP4P-Ew) for such simulations or shall I switch to normal TIP4P in this case?

Thanks in advance.

Peter Schmidtke, PhD


Scientific Project Manager



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Received on Mon Jul 27 2015 - 04:30:02 PDT
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