From chemistry-request # - at - # server.ccl.net Wed Dec 19 22:46:01 2001 Received: from web15003.mail.bjs.yahoo.com ([61.135.128.6]) by server.ccl.net (8.11.6/8.11.0) with SMTP id fBK3k0q20863 for ; Wed, 19 Dec 2001 22:46:00 -0500 Message-ID: <20011220034533.82842.qmail $#at#$ web15003.mail.bjs.yahoo.com> Received: from [218.2.137.75] by web15003.mail.bjs.yahoo.com via HTTP; Thu, 20 Dec 2001 11:45:33 CST Date: Thu, 20 Dec 2001 11:45:33 +0800 (CST) From: =?gb2312?q?yong=20pei?= Subject: MD at constant temperature To: chemistry*- at -*ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit Dear sir Now, I perform a MD simulation of atomic system at constant temperature with Nose-Hoover scheme (Molec. Phys.52, 255, 1984.).The gear predict-corrector method was used . ,Then, how can I determine the initial values of s.derivate of s in the formular? Regards, yong Pei _________________________________________________________ Do You Yahoo!? 登录免费雅虎电邮! http://mail.yahoo.com.cn 无聊?郁闷?高兴?没理由?都来聊天吧!—— 雅虎全新聊天室! http://cn.chat.yahoo.com/c/roomlist.html