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<DIV><FONT face=ΣΧΤ² color=#008000>Polymer exploding</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>Hi:</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>I built Poly(vinyl methyl ether) (PVME)with the
alkane and ether paramters in OPLS force field. Its repeats number is 22. Tip5p
was set as solvent.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>The initial density of PVME melt is 0.8, 1.0
and 1.05 g/cm3. Its experimental value is 1.05 g/cm3.The initial density of PVME
solution is 1.0 g/cm3. The concentration is 20% and 60%.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>The plan runing process is l-bfgs, NVT and
NPT.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>However in NVT running, the 3 melt and 60%
system all exploding. With the help from google, I increase the tau_t from 0.1
to 0.5. A serial of begin structures were prepared. But it is no helpful. While
the 20% model is ok. </FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>What is the possible error? How can it fix it?
</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>Bellow is the md.log file around the exploding
time point.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>
Step
Time
Lambda<BR>
14140
28.28000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> Energies
(kJ/mol)<BR>
Bond Angle
Ryckaert-Bell.
LJ-14 Coulomb-14<BR>
1.23776e+04 1.97954e+04
1.57445e+04 6.49124e+03
-5.38649e+04<BR> LJ (SR) Disper.
corr. Coulomb (SR)
Potential Kinetic En.<BR> -1.32445e+04
-1.20529e+03 5.64457e+04
4.25397e+04 3.30808e+04<BR> Total
Energy Temperature Pressure (bar)<BR>
7.56204e+04 2.98767e+02 -3.82251e+02</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ²
color=#008000>
Step
Time
Lambda<BR>
14150
28.30000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> Energies
(kJ/mol)<BR>
Bond Angle
Ryckaert-Bell.
LJ-14 Coulomb-14<BR>
1.24969e+04 1.97987e+04
1.57022e+04 6.37298e+03
-5.38467e+04<BR> LJ (SR) Disper.
corr. Coulomb (SR)
Potential Kinetic En.<BR> -1.22941e+04
-1.20529e+03 5.64734e+04
4.34981e+04 4.72135e+04<BR> Total
Energy Temperature Pressure (bar)<BR>
9.07116e+04 4.26405e+02
7.73594e+02</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ²
color=#008000>
Step
Time
Lambda<BR>
14160
28.32000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> Energies
(kJ/mol)<BR>
Bond Angle
Ryckaert-Bell.
LJ-14 Coulomb-14<BR>
4.17034e+16 2.76374e+04
1.57162e+04 6.48244e+03
-5.37968e+04<BR> LJ (SR) Disper.
corr. Coulomb (SR)
Potential Kinetic En.<BR> -1.33165e+04
-1.20529e+03 5.64059e+04
4.17034e+16 3.87149e+16<BR> Total
Energy Temperature Pressure (bar)<BR>
8.04183e+16 3.49651e+14 -3.11470e+14</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ²
color=#008000>
Step
Time
Lambda<BR>
14170
28.34000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> Energies
(kJ/mol)<BR>
Bond Angle
Ryckaert-Bell.
LJ-14 Coulomb-14<BR>
4.17033e+16 2.76378e+04
1.57140e+04 6.48244e+03
-5.37968e+04<BR> LJ (SR) Disper.
corr. Coulomb (SR)
Potential Kinetic En.<BR> -1.33165e+04
-1.20529e+03 5.64060e+04
4.17033e+16 3.87149e+16<BR> Total
Energy Temperature Pressure (bar)<BR>
8.04182e+16 3.49651e+14 -3.11456e+14</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ²
color=#008000>
Step
Time
Lambda<BR>
14180
28.36000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> Energies
(kJ/mol)<BR>
Bond Angle
Ryckaert-Bell.
LJ-14 Coulomb-14<BR>
4.17033e+16 2.76378e+04
1.57140e+04 6.48244e+03
-5.37968e+04<BR> LJ (SR) Disper.
corr. Coulomb (SR)
Potential Kinetic En.<BR> -1.33165e+04
-1.20529e+03 5.64060e+04
4.17033e+16 3.87149e+16<BR> Total
Energy Temperature Pressure (bar)<BR>
8.04182e+16 3.49651e+14 -3.11456e+14</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ²
color=#008000>*************************************************<BR>Ji
Qing<BR>Institute of Chemistry, Chinese Academy of Sciences<BR>Tel:
0086-10-62562894
£¬82618423<BR>*************************************************</FONT></DIV></BODY></HTML>