Messages

I did not open the ComputeVTK yes in my input parameter for GCMC simulation but I don't want to redo the whole MC simulation again so after the simulation finished, can I change the directory 'Restart' to 'RestartInitial' with ComputeVTK yes input parameter to save time on simulation?

Dear Pr. Dubbeldam,

I am wondering for two enantiomers (1-phenylamine), should they have same Ideal Gas Rosenbluth Weight because enantiomers should have same thermal properties? I saw the output files in "Average Widom Rosenbluth factor" and the values for two enantiomers are slightly different and I think this would be due to the uncertainty in Monte Carlo simulation.

Thanks,
Jimmy

Parallel tempering (PT)
Parallel mole fraction (PMF)

Dear all,
I am wondering what is the difference between the PMF/PT-MC simulations and we set several GCMC jobs with different Mole Fractions or Temperatures? Will PMF/PT-MC produce higher acceptance than we set individual jobs?

Thank you.