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<DIV><FONT face=Arial size=2>Dear Gromacs users,</FONT></DIV>
<DIV><FONT face=Arial size=2> We noticed that the LJ
switch function in the CVS Version 3.3_beta_20050202 gives the wrong energy. We
tested this with the water system in the tutor. With the LJ switch function, the
CVS </FONT><FONT face=Arial size=2>version gives the LJ(SR) energy of
</FONT> <FONT face=Arial size=2>9.28495e+02</FONT><FONT face=Arial size=2>
kJ/mol, however, the Gromacs 3.1.4 gives the energy of 2.00385e+03 kJ/mol. With
the LJ cut-off, both version gives the energy </FONT><FONT face=Arial
size=2>about 2.0e+03 kJ/mol.</FONT></DIV>
<DIV><FONT face=Arial size=2> Does anyone notice this problem
before? </FONT></DIV>
<DIV><FONT face=Arial size=2> </FONT></DIV>
<DIV><FONT face=Arial size=2> The following is our parameters about
the LJ switch part in the .mdp part,</FONT></DIV>
<DIV><FONT face=Arial size=2> </FONT></DIV>
<DIV><FONT face=Arial size=2> ; Method for doing Van der
Waals<BR>
vdw-type
= Switch ;Cut-off<BR> ; cut-off
lengths <BR>
rvdw-switch
= 0.75<BR>
rvdw
= 0.85</FONT></DIV>
<DIV><FONT face=Arial size=2> </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks</FONT></DIV>
<DIV><FONT face=Arial size=2>Xuhui</FONT></DIV></BODY></HTML>