[AMBER] counter ions in TI calculations

From: Maier, Sarah <sarmaier.iu.edu>
Date: Thu, 13 Feb 2020 00:03:49 +0000


I had a question about using counter ions in pmemd TI calculations of proteins. I know that counter ion distributions have notably slow convergence in MD simulations for sander, but what about with pmemd? And if it is just as slow, how might you remedy this/is there another way to neutralize a protein system?

AMBER mailing list
Received on Wed Feb 12 2020 - 16:30:02 PST
Custom Search