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<DIV><FONT face=Arial size=2>>>......</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Hello, thank for your rapid answer.</DIV></FONT>
<DIV><FONT face=Arial size=2><FONT face="Times New Roman"
size=3></FONT></FONT> </DIV>
<DIV><FONT face=Arial size=2><FONT face="Times New Roman" size=3>>Most of it
sounds OK, only you will have to verify somehow (e.g. testing<BR>energy and
density) that the charges can be used with the standard<BR>Lennar Jones
parameters.</FONT><BR></DIV></FONT>
<DIV><FONT face=Arial size=2>Do you mean using g_density and g_energy? I tried
to monitor the density (mass density - because I don't have any electrons.dat...
by the way, do you think I can use Gamess output to edit one?) of my lipid with
an ndx file but that's all...</FONT></DIV>
<DIV><FONT face=Arial size=2>What should I verify with g_energy (potential,
total or other)? With a simple md run (standard em.mdp), steepest descent
converged to 100 in 2426 steps and Pot.En. was -1.35871E+05 (Max.Force was
9.94135E+02). Is this correct?</FONT></DIV>
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<DIV><FONT face=Arial size=2>Thank you.</FONT></DIV>
<DIV><FONT face=Arial size=2>N.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>PS: is there somewhere on the web, or in the
litterature, a tutorial or paper describing such work in
details?</FONT></DIV>
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<DIV><FONT face=Arial
size=2>----------------------------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2>Nicolas Michel</FONT></DIV>
<DIV><FONT face=Arial size=2>Laboratoire de Chimie BioOrganique et des Systemes
Moleculaires Vectoriels</FONT></DIV>
<DIV><FONT face=Arial size=2>Avignon</FONT></DIV>
<DIV><FONT face=Arial size=2>France</FONT></DIV></DIV>
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