[gmx-users] Reaction field zero, ions, twin-range and LIE

Williams Ernesto Miranda Delgado wmiranda at fbio.uh.cu
Fri Nov 8 21:39:32 CET 2013


Hello users
For making a rerun of a MD simulation done with PME, but this time using
Reaction field zero, do I eliminate the ions from the system, previously
added to neutralize and ran with PME? What do you think about using a
twin-range cut off instead of reaction field zero? I need to obtain
precise Coul SR and Coul LR for LIE calculation.
Thank you again
Williams




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