<html><body><div style="color:#000; background-color:#fff; font-family:新宋体, nsimsun, sans-serif;font-size:13pt"><div><span>Hi LS,</span></div><div>This keyword simply center the coordinates at<br>the start of the simulation.</div><div><br></div><div>If you want to keep the system in the center</div><div>(no rotation or/and translation), please pay attention</div><div>to the following key words:<br><span></span></div><div><span> ANGVEL_TOL <br> COMVEL_TOL <br> ANGVEL_ZERO <br></span></div><div>Regards,<br></div><div><br></div><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 13pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight:bold;">发件人：</span></b> LS <lak...@gmail.com><br><b><span style="font-weight: bold;">收件人：</span></b> cp2k <...@googlegroups.com><br><b><span style="font-weight: bold;">发送日期：</span></b> 2011年11月8日, 星期二, 上午 12:23<br><b><span style="font-weight: bold;">主题:</span></b> [CP2K:3591] Centering at every MD step?<br></font><br>Hi,<br><br>I have a "center coordinates" keyword in my input, where I perform a<br>BOMD calculation. Does this keyword simply center the coordinates at<br>the start of the simulation or does it center the system at every MD<br>step?<br><br>Thanks!<br><br>LS<br><br>-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br>To post to this group, send email to <a ymailto="mailto:cp...@googlegroups.com" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br>To unsubscribe from this group, send email to cp2k+<a ymailto="mailto:unsub...@googlegroups.com" href="mailto:unsub...@googlegroups.com">unsub...@googlegroups.com</a>.<br>For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>.<br><br><br><br></div></div></div></body></html>