Dear all

I built a three-layer structure containing two layers of minerals and one layer of solution in between. I used "Amorphous Cell" to build the water box, and "Build Layers" to combine the parts, and then put the structure in to Forcite to run molecular dynamics, I first run "Geometry Optimization", but I can't run the dynamic becuase "un unphysical intergrating step has been detected", I was suggested to reduce the time step or relax the structure first. I reduced the time step to less than 1 fs, but it still did work. I tried to use NVT ensemble in "Forcite"<"Calculation"<"Dynamic" to relax the system, but I got the same error as when I run NPT ensemble. Should I use other module in MS to relax the structure? Could anyone help me out here? Thank you!

Jingjing