<DIV>I tried nctcomm = 0, it still can not produce any movement!</DIV>
<DIV> </DIV>
<DIV>my problem is that accelerate line did not work when mdrun.<BR>In these mdruns, I did not apply pressure coupling, and temperature<BR>coupling.<BR>I tested 4 accelerate values respectively from 1.0e-5, 1.0, 1.0e10 <BR>to 1.0e+25 for whole system. the system has no movement.<BR> <BR> Greatly appreciate if you could advise me.</DIV>
<DIV> </DIV>
<DIV>Thanks!</DIV>
<DIV> </DIV>
<DIV><BR><BR><B><I>David <spoel@xray.bmc.uu.se></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Fri, 2003-11-07 at 17:25, Albert Sun wrote:<BR>> How to avoid removing the centre of mass motion?<BR>nstcomm = 0<BR>> <BR>> David <SPOEL@XRAY.BMC.UU.SE>wrote:<BR>> On Fri, 2003-11-07 at 03:13, Albert Sun wrote:<BR>> > Dear Users,<BR>> > <BR>> > I found that accelerate line did not work when mdrun.<BR>> > <BR>> > In these mdruns, I did not apply pressure coupling, and<BR>> temperature<BR>> > coupling.<BR>> > <BR>> > I tested 4 accelerate values respectively from 1.0e-5, 1.0,<BR>> 1.0e10 <BR>> > to 1.0e+25 for whole system.<BR>> > <BR>> > the system has no movement.<BR>> > <BR>> > Do you think it is right?<BR>> you probably are removing the center of mass motion<BR>> units are MD units (chapter 2)<BR>> > <BR>> > Thanks<BR>> > <BR>> > Albert<BR>> >
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