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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face=Arial
size=2>Hello all.</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face=Arial
size=2>I wonder is there a way for turning off the distance restraints during
the md simulation.<BR>I’m currently investigation different binding modes of a
small <BR>ligand inside the active site of the receptor protein. <BR>I use
restraints to force a proper orientation of ligand<BR>inside the active site
during the first stages of the simulation. <BR>Then I would like to slowly turn
off the restraints between protein and small<BR>molecule (without a rapid change
in distance restraints force) to <BR>investigate the complex stability.
<BR>Maybe someone knows how to implement <BR>it in Gromacs code? Please
give me some advice. <BR> Thank you for help.<BR>Best
wishes.<BR>Michal<BR></FONT></SPAN></P></DIV></BODY></HTML>