<div>Hi,</div>
<div> </div>
<div>I am trying to do some simulation of chloroform system and I need convert sigma & epsilon to C6 & C12 LJ-parameters.</div>
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<div>I use C6=4*epsilon*sigma^6 and C12=4*epsilon*sigma^12 formula.</div>
<div>This is my result</div>
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<div>[ atomtypes ]<br>;type mass charge ptype sigma epsilon<br> CH 12.01100 0.420 A 3.80000e-01 3.26944e-01<br> CLCL3 35.45300 -0.140 A 3.47000e-01 1.25604e+00
<br> </div>
<div>[ atomtypes ]<br>;name at.num mass charge ptype c6 c12<br> CH 6 13.01100 0.000 A 0.39376E-02 0.11856E-06<br> CL3 17 35.45300 0.000 A 0.87710E-02
0.15300E-06<br> </div>
<div> </div>
<div>The sigma and epsilon LJ-parameters is very good to discribe chloroform box in the molecular topology of user contributions.</div>
<div><a href="http://www.gromacs.org/component/option,com_docman/task,cat_view/gid,36/dir,DESC/order,name/limit,5/limitstart,10/">http://www.gromacs.org/component/option,com_docman/task,cat_view/gid,36/dir,DESC/order,name/limit,5/limitstart,10/
</a></div>
<div>But when I use C6&C12 LJ-parameters I can not get equilibrium and the moleculars sticked together.</div>
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<div>Thanks in advance.</div>
<div><br>-- <br>Sincerely yours,<br>James Jianzhang<br> </div>