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<DIV><FONT face=Arial size=2>Dear Mark and all,</FONT></DIV>
<DIV><FONT face=Arial size=2>Sorry for boring you again.</FONT></DIV>
<DIV><FONT face=Arial size=2>I have performed a g_energy
check.</FONT></DIV>
<DIV><FONT face=Arial size=2>Firstly I use a 45ps NPT equilibration with
costrained protein then another 45ps NPT equilibration with free
protein.</FONT></DIV>
<DIV><FONT face=Arial size=2>Now I am studying a 350k full dynamics of the same
system.</FONT></DIV>
<DIV><FONT face=Arial size=2>These are the g_energy results:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>For the first equilibration:</FONT></DIV>
<DIV><FONT face=Arial size=2>
<DIV><FONT face=Arial size=2>Statistics over 30001 steps [ 0.0000 thru 45.0000
ps ], 3 data sets</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>Energy
Average RMSD
Fluct. Drift
Tot-Drift<BR>-------------------------------------------------------------------------------<BR>Total
Energy
-332261 2534.56 1997.14
-120.13
-5406.05<BR>Temperature
353.591 1.91115 1.89532
0.0188968 0.850383<BR>Pressure
(bar)
-26.2488 132.2
124.656 3.38837 152.482<BR>Heat Capacity
Cv: 12.4723 J/mol K (factor =
2.92137e-05)</FONT></DIV>
<DIV> </DIV>
<DIV></FONT><FONT face=Arial size=2>For the second
equilibration:</FONT></DIV></DIV>
<DIV><FONT face=Arial size=2>Statistics over 30001 steps [ 0.0000 thru 45.0000
ps ], 3 data sets</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>Energy
Average RMSD
Fluct. Drift
Tot-Drift<BR>-------------------------------------------------------------------------------<BR>Total
Energy
-333296 405.704 402.837
3.70631
166.789<BR>Temperature
353.436 1.3876 1.38391
0.00778066 0.350141<BR>Pressure
(bar)
1.51139 98.9854 98.9833
-0.0503028 -2.2637<BR>Heat Capacity
Cv: 12.4721 J/mol K (factor =
1.54138e-05)<BR></FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>For full dynamics (45ns) after 5-days-computing
time: </FONT></DIV>
<DIV><FONT face=Arial size=2>Statistics over 5617501 steps [ 0.0000 thru
8426.2500 ps ], 3 data sets</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>Energy
Average RMSD
Fluct. Drift
Tot-Drift<BR>-------------------------------------------------------------------------------<BR>Total
Energy
-333496 458.834 457.266
0.0155822
131.299<BR>Temperature
353.429 1.39732 1.39731 2.05578e-06
0.0173225<BR>Pressure
(bar)
1.02358 99.7865 99.7842
-0.000278171 -2.34394<BR>Heat Capacity
Cv: 12.4721 J/mol K (factor =
1.56309e-05)</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Would you think they are ok?</FONT></DIV>
<DIV><FONT face=Arial size=2>Can I consider satisfactory the average values of
temperature and pressure?</FONT></DIV>
<DIV><FONT face=Arial size=2>If not, I will try to follow your previous
suggestions adding two NVT equilibration steps (before the NPT ones, because the
EM steps worked fine).</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks a lot </FONT></DIV>
<DIV><FONT face=Arial size=2>Marino</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV> </DIV>
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