<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hello,</DIV>
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<DIV>&nbsp;&nbsp; I am trying to use dihedral angle restraints.&nbsp;I have added </DIV>
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<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT face="Courier New">; Dihedral angle restraints: No, Simple or Ensemble<BR>dihre<SPAN style="mso-spacerun: yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>= yes<BR>dihre-fc<SPAN style="mso-spacerun: yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>= 100000<BR>dihre-tau<SPAN style="mso-spacerun: yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>= 0</FONT><BR></DIV>
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<DIV>in my mdp file. My dihre.itp file looks like</DIV>
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<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT face="Courier New">[ dihedral_restraints ]<BR>; ai<SPAN style="mso-tab-count: 1">&nbsp; </SPAN>aj<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>ak<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>al<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>type<SPAN style="mso-tab-count: 1">&nbsp; </SPAN>label<SPAN style="mso-tab-count: 1"> </SPAN>angle<SPAN style="mso-tab-count: 1"> </SPAN>delta<SPAN style="mso-tab-count: 1"> </SPAN>kfac<SPAN style="mso-tab-count: 1">&nbsp; </SPAN>pow<BR>11<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>13<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>15<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>25<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-65<SPAN style="mso-tab-count:
 1">&nbsp;&nbsp; </SPAN>0<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>2<BR>13<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>15<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>25<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>27<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>2<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-40<SPAN style="mso-tab-count: 1">&nbsp;&nbsp; </SPAN>0<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>2<BR>25<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>27<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>29<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>39<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN
 style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>3<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-65<SPAN style="mso-tab-count: 1">&nbsp;&nbsp; </SPAN>0<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>2<BR>27<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>29<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>39<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>41<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>4<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-40<SPAN style="mso-tab-count: 1">&nbsp;&nbsp; </SPAN>0<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>2<BR>39<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>41<SPAN style="mso-tab-count:
 1">&nbsp;&nbsp;&nbsp; </SPAN>43<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>56<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>5<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-65<SPAN style="mso-tab-count: 1">&nbsp;&nbsp; </SPAN>0<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>1<SPAN style="mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>2</FONT><BR></DIV>
<DIV>,</DIV>
<DIV>I found out in gromacs4.0, I cannot use dihre = simple (in the mdp file). </DIV>
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<DIV>I would like to know the right way to put dihedral constraints. </DIV>
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<DIV>Please help me regarding this.</DIV>
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<DIV>Thanks</DIV>
<DIV>Sandeep</DIV>
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<DIV>&nbsp;&nbsp; </DIV></td></tr></table><br>