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<DIV><FONT size=2>Groeten wrote:</FONT></DIV>
<DIV><FONT size=2>>hi, everyone:<BR>><BR>> I want to
add NOE distance restraints to a >small molecule. In ffgmx<BR>>forcefield
I can't pinpoint hydrogens, but when >I decide to select<BR>>ffgmx2,
there's "protein only" in the >parentheses, so I'm<BR>>wondering whether
it's proper to use ffgmx2 for >this
small<BR>>molecule-NON-protein!<BR><BR>> It seems
to be one way to solve this >problem that just use the<BR>>ffgmx
forcefield with building dummy atoms from >vicinal heavy atoms
to<BR>>locate the hydrogens which are to be >constrained. Does it make
sense?<BR><BR><BR>>>You didn't say what your small molecule is, but
>>try the OPLS force field<BR>>>instead. It is all atom too, and in
principle >>it is easier to find<BR>>>parameters, since many
function groups have >>already been parameterized.<BR>This is the
structure of the small molecule.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT
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<DIV><FONT size=2>I don't know if what I had said makes sense.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>Best Regards,</FONT></DIV>
<DIV><FONT size=2>Songbai Liu</FONT></DIV></BODY></HTML>