Dear all,
I have been trying to energy minimise ~1980 water (tips3p) molecules with 20 OH- anions (with virtual sites and dummy atoms) and 20 Na+ cations, however, I always ended up getting a very large Max Force.
Using emtol = 1000 and emstep = 0.0001, I get:
Potential Energy = 3.79607808453231e+09
Maximum force = 9.86741557582003e+02 on atom 42394
Norm of force = 2.38846729392462e+01
Using emtol = 700 and emstep = 0.0001, I get:
Potential Energy = -6.43566327273198e+13
Maximum force = 9.24568347101016e+25 on atom 42262
Norm of force = 5.74744822148669e+23
As expected, both structures blew up during NVT equilibration.
Could this be due to the arrangement of the ions? I tried separating the anions and cations in two boxes (placed on top of the water droplet), but that also yield a very large Max Force.
FYI, the water droplet on graphene was equilibrated for 20ns.
Any input is greatly appreciated. Thanks.
- Kester
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