Velocity thermostating failed to converge
Hello Metalwalls team, thank you for making such useful program available freely.
I am trying to use metalwalls to calculate the EFG of lithium ions in electrolytes. The system is described by opls-aa force field. However, metalwalls never ran successfully with the error message: Velocity thermostating failed to converge. I have tried to change tolerance and max_interation in runtime.inpt file, but it did not help. I have double checked the input files, still can not figure out what the problem is. Could you please give me some suggestions on how to deal with such issue? Attached files are the input files.
Thanks a lot, Wei Jiang data.inpt