HOW to set NFREE for the molecular dynamics simulation?
Posted: Mon Dec 21, 2009 12:52 pm
When I do the md simulation ,I face a problem .The problem is the freedom of the system , I don't know how to set the NFREE ,the default is NFREE=3Nion-3,but there is always a waring that tell me the the number of the freedom is too large .It seems that the NFREE can be reduced when we obey some rules .
So ,what I should set this parameter according different system ?
Thanks ! Waiting for the reply.
So ,what I should set this parameter according different system ?
Thanks ! Waiting for the reply.