Hi, I want to simulate a water droplet on a rigid surface at a specific temperature (300 K in this case), and I was wondering how to simulate a surface with imobilized atoms at a specific temperature because I read some papers in which the effect of a rigid surface temperature was investigated. I tried to use the “fix spring/self” command for the surface atoms and the nvt ensembl…

Hi all, Although I didn’t encounter any errors, when I saw the description of variable accuracy in the manual, I was a little confused: under what circumstances can compute be invoiced? “Likewise, in between runs, a variable containing a compute cannot be evaluated unless the compute was invoked on the last timestep of the preceding run, e.g. by thermodynamic output.” for my in.…