<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content=text/html;charset=ks_c_5601-1987 http-equiv=Content-Type>
<META name=GENERATOR content="MSHTML 8.00.6001.18812"></HEAD>
<BODY style="PADDING-LEFT: 10px; PADDING-RIGHT: 10px; PADDING-TOP: 15px"
id=MailContainerBody leftMargin=0 topMargin=0 CanvasTabStop="true"
name="Compose message area">
<DIV><FONT size=2 face=±¼¸²>Hello everyone, I'm trying to perform REMD simulation
at NPT emsemble.</FONT></DIV>
<DIV><FONT size=2 face=±¼¸²>Here I have some question.</FONT></DIV>
<DIV><FONT size=2 face=±¼¸²></FONT> </DIV>
<DIV><FONT size=2 face=±¼¸²>1) Using parrinello-rahman pressure coupling, REMD
simulation is unstable at high temperature.</FONT></DIV>
<DIV><FONT size=2 face=±¼¸²> (highest temperature ~400K). </FONT></DIV>
<DIV><FONT size=2 face=±¼¸²> </FONT></DIV>
<DIV><FONT size=2 face=±¼¸²>2) </FONT><FONT size=2 face=±¼¸²> Using berendsen
T-coupling and P-coupling scheme..(tau_t = 0.1ps, tau_p = 1ps)</FONT></DIV>
<DIV><FONT size=2 face=±¼¸²> Simulation is stable..but Berendsen
thermostat gives incorrect kinetic distribution. </FONT></DIV>
<DIV><FONT size=2 face=±¼¸²> Can I use v-rescaling
thermostat with berendsen barostat ?</FONT></DIV>
<DIV><FONT size=2 face=±¼¸²></FONT> </DIV>
<DIV><FONT size=2 face=±¼¸²>Thanks a lot in advance..</FONT></DIV>
<DIV><FONT size=2 face=±¼¸²> </FONT></DIV>
<DIV><FONT size=2 face=±¼¸²></FONT> </DIV>
<DIV><FONT size=2 face=±¼¸²> </FONT> </DIV>
<DIV><FONT size=2 face=±¼¸²></FONT> </DIV>
<DIV><FONT size=2 face=±¼¸²></FONT> </DIV>
<img src="http://webmail.pusan.ac.kr/cgi-bin/setconfirm.cgi?k=12595672883109940911&u=sht_ycw79&d=pusan.ac.kr" width=1 height=1>
</BODY></HTML>