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<P>hi, everyone:</P>
<P> I want to add NOE distance restraints to a small molecule. In ffgmx forcefield I can't pinpoint hydrogens, but when I decide to select ffgmx2, there's "protein only" in the parentheses, so I'm wondering whether it's proper to use ffgmx2 for this small molecule-NON-protein!</P>
<P> It seems to be one way to solve this problem that just use the ffgmx forcefield with building dummy atoms from vicinal heavy atoms to locate the hydrogens which are to be constrained. Does it make sense?</P>
<P>Songbai Liu<BR></P></DIV></div><br clear=all><hr>免费下载 MSN Explorer: <a href='http://g.msn.com/1HM1CNCN/c155??PI=44281'>单击此处</a><br></html>