Sorry to resend. I am just correcting one information. I only had
convergence problems with TIP4P and TIP4P/Ew models. TIP3P works fine.
Below is the corrected message. Thank you
I've been trying to follow the steps described by the A14 tutorial,
but instead of using SPC water I am trying with TIP4p/Ew. I am using
basically the same parameters given as example by the ambertools12
manual, but once I got convergence problems, I tried using smaller
MDIIS_DEL values (0.2 and 0.1). I have also tried using TIP4P water
Last thing I tried was to remove entirely the presence of
Na+ and Cl- ions. None of the calculations converged within the 10000
step limit. SPC calculations run just fine. Which of these would be
the recommended water model for ff12SB force field?
I was hoping someone could help me here.
Thank you
Fabrício Bracht
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 06 2012 - 11:00:04 PDT
