Dear all,

I have very basic question. We specify the no of steps to run in gcmc calculation. How can we know that we have to run for these many steps, for eg: i can run for 10^6 or 10^7 steps but the later takes more computational time. How to choose optimum no of steps for gcmc calculation?

Thanks & regards,

K. Mohan

Dear all,

I have very basic question.

basic questions almost always warrant a thorough look into a suitable

text book on the topic and then a discussion with a more experienced

colleague or tutor or adviser.

We specify the no of steps to run

in gcmc calculation. How can we know that we have to run for these many

steps, for eg: i can run for 10^6 or 10^7 steps but the later takes more

computational time. How to choose optimum no of steps for gcmc calculation?

there is no simple answer for that outside of "you have to keep going

until it is enough".

for the explanation why, please refer to a text book on statistical mechanics.

those explanations are better than what i could ever write.

axel.