Recently, I was confused by a problem.
Problem description: I run a simulation.The system was consisted of water molecules and a three-layer platinum
plane which lies at the bottom of the simulatin region along z-axis direction.
The accuracy and iteration in fix shake were 1E-6 and 2E20 respectively. when I run the original
simulation ,the deta of shake statistics became very small after 2 thousand step (timestep=3D1.5fs)
with nve/limit command,which were small enough to continue my following simulation with nve command. But ,when I double the
region size,the statistics can approach to be small enough to continue the simmulation. Would you please do me a favour to give
me some suggestions?
Ps:the encloures are my input and data script.
water.data.txt (110 KB)
in.water (1.6 KB)