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<DIV><%--AID_SENDTO_BEGIN--%><FONT size=4>Hello everyone:</FONT></DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT size=4>I set a system which has only 2 C atoms, and there is
only a special modified interaction.(which kb=100 b0=0.142 and
there is no LJ interaction)</FONT></DIV>
<DIV><FONT size=4>In my *.mdp file I set these paraeters</FONT></DIV>
<DIV><FONT
size=4>acc-grps
=
a_1<BR>accelerate
= 0.0 0.0 1.0</FONT></DIV>
<DIV><FONT
size=4>freezegrps
=
a_2<BR>freezedim
= Y Y Y<BR>cos-acceleration =
0</FONT></DIV>
<DIV><FONT size=4>in a_1 groug there is a C atom.I think the external force
added is F(add)= m*a=12*1.0 (kJ/mol/nm),is it right?</FONT></DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT size=4>I simulate this simple system for 10 ns and from the 3th
ns the coordinates of the 2 carbon atoms is not changed. Beacouse of there is a
pretty small kb, the the bond is elongated. Then I calculated
the force of the bond.It must be F(bon)= kb(newlength - b0).Is it
right?</FONT></DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT size=4>There is a very interested reslut , the F(add)=12 pN
the F(bon)=6.7 pN. But the a_1 atom doesn't move for nearly 7 ns, it must
be in equilibrium state.</FONT></DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT size=4>why? Can anyone tell me the reason.</FONT></DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT size=4>Thank you !</FONT></DIV>
<DIV><FONT size=4><%--AID_EDIT_ATTACHMENT_BEGIN--%><BR><%--AID_EDIT_ATTACHMENT_END--%></FONT></DIV>
<DIV><%--AID_FROMNAME_BEGIN--%><FONT size=4>Qi Wenpeng£¬</FONT><A
href="mailto:<%--AID_FROMADDRESS_BEGIN--%>qi-wenpeng@mail.sdu.edu.cn<%--AID_FROMADDRESS_END--%>"><%--AID_FROMADDRESS_BEGIN--%><FONT
size=4>qi-wenpeng@mail.sdu.edu.cn<%--AID_FROMADDRESS_END--%></FONT></A></DIV>
<DIV><FONT size=4>2005-9-2</FONT> </DIV></BODY></HTML>