Calculation for MD of small cluster
Posted: Tue Jul 05, 2011 2:12 pm
Hello Everyone,
I want to perform a few calculations involving molecular dynamics of small metal clusters. I have observed that from the beginning itself the cluster starts rotating thereby giving large errors in several parameters. Can anyone please suggest how to remove this rotation from vasp.4.6?
I want to perform a few calculations involving molecular dynamics of small metal clusters. I have observed that from the beginning itself the cluster starts rotating thereby giving large errors in several parameters. Can anyone please suggest how to remove this rotation from vasp.4.6?