<div class="gmail_quote">---------- Forwarded message ---------- From: Bonakala Satyanarayana <<a href="mailto:satyanaray...@gmail.com">satyanaray...@gmail.com</a>> Date: Thu, Aug 30, 2012 at 10:35 PM Subject: optimisation problem To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Dear All, I am trying to do periodic geometry optimisation using CP2K package. In simulation I constrained first 224 atoms and started optimisation. After optimisation completed, I visualised the movie file, then I found constrained atoms are moving. I am enclosing input file also. Can you suggest me, how to overcome this problem?. -- Thank you... B.Satyanarayana Molecular modeling lab JNCASR Bangalore </div> -- Thank you... B.Satyanarayana Molecular modeling lab JNCASR Bangalore