<DIV>Hi everyone!<BR> Have anyone used the Lennard-Jones 9-6 potential for coarse-grained models? when I use it, I get a very different result from that is got from the same Lennard-Jones 9-6 potential formed a potential table,the latter's results are comparable to the experiments. when I use LJ-9-6 potential,the ITP file is as following:<BR> <BR> [ defaults ]<BR>; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ<BR> 1 1 no 1.0 1.0 9</DIV>
<DIV><BR>[ atomtypes ]<BR>; name bond_type mass charge ptype sigma epsilon<BR> opls_001 Cx 6 78.0190 0 A 0.505 2.95;</DIV>
<DIV><BR> [ moleculetype ]<BR>; Name nrexcl<BR>Phenyl 1</DIV>
<DIV>[ atoms ]<BR>; nr type resnr resid atom cgnr charge mass <BR> 1 opls_001 1 Phenyl C1 1 0.000 78.0190 </DIV>
<DIV><BR> other files ,such as mdp file and top file ,are all the same as normal LJ-12-6 potential, are these correct if I want to use LJ-9-6 potential? Do I still need to change something? Thanks very much for your kindness!<BR><BR></DIV><br><!-- footer --><br><span title="neteasefooter"/><hr/>
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