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<DIV><FONT size=2 face=Arial>Hi,</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>I am running 2 sequential minimizations with the
same mdp file. As expected the second minimization stops in step zero and
the resulting structures of the 2 minimization runs are identical
(RMSD=0.0). But, the energies of the last step of the first minimization (step
14) and the zero step of the second minimization are not identical (see below).
What could be the reason for this mismatch? </FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Thanks, Efrat</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial><EM><U>First minimization</U></EM>:</FONT></DIV>
<DIV><FONT size=2
face=Arial>
Step
Time
Lambda<BR>
14
14.00000 0.00000</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial> Energies
(kJ/mol)<BR>
Bond Angle
Ryckaert-Bell. Improper
Dih.
LJ-14<BR> 1.95260e+01
1.32951e+02 1.29144e+02
3.99233e-01 4.69282e+01<BR>
Coulomb-14 LJ (SR) Coulomb
(SR) Potential Pressure (bar)<BR>
-3.24612e+03 -3.33371e+01
4.24793e+03 1.29742e+03
0.00000e+00</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial><U><EM>Second minimization</EM></U>:</FONT></DIV>
<DIV><FONT size=2
face=Arial>
Step
Time
Lambda<BR>
0
0.00000 0.00000</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial> Energies
(kJ/mol)<BR>
Bond Angle
Ryckaert-Bell. Improper
Dih.
LJ-14<BR> 2.24603e+01
1.31903e+02 1.29221e+02
3.98797e-01 4.61009e+01<BR>
Coulomb-14 LJ (SR) Coulomb
(SR) Potential Pressure (bar)<BR>
-3.24585e+03 -3.32600e+01
4.24778e+03 1.29876e+03
0.00000e+00</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
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