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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Dear all,</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>i have a simple question regarding definition of proper & improper dihedral type in gromacs. As in ffgmxbon.itp....</FONT></FONT></DIV>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>[ dihedraltypes ]</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>; j<SPAN style="mso-spacerun: yes"> </SPAN>k func<SPAN style="mso-spacerun: yes"> </SPAN>phi0<SPAN style="mso-spacerun: yes"> </SPAN>cp<SPAN style="mso-spacerun: yes"> </SPAN>mult</FONT></FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>OA<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>180.000<SPAN style="mso-spacerun: yes"> </SPAN>16.736<SPAN style="mso-spacerun: yes"> </SPAN>2</FONT></FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>N<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>180.000<SPAN style="mso-spacerun: yes"> </SPAN>33.472<SPAN style="mso-spacerun: yes"> </SPAN>2</FONT></FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>[ dihedraltypes ]</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>; i<SPAN style="mso-spacerun: yes"> </SPAN>l func<SPAN style="mso-spacerun: yes"> </SPAN>q0<SPAN style="mso-spacerun: yes"> </SPAN>cq</FONT></FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>NR5*<SPAN style="mso-spacerun: yes"> </SPAN>NR5<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>167.360</FONT></FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>NR5* NR5*<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>167.360</FONT></FONT></DIV>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>where func=1 for proper</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>func=2 for improper</FONT></FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>func=3 for R.B.</FONT></FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Is for proper dihedral 2<SUP>nd</SUP> & 3<SUP>rd</SUP> atom and for improper dihedral 1<SUP>st</SUP> & last atom is considered?</FONT></DIV><BR>Ms. Anindita Gayen<BR>C/O Dr. Chaitali Mukhopadhyay<BR>Senior Research Fellow<BR>Department of Chemistry<BR>University of Calcutta<BR>92, A. P. C. Road<BR>Kolkata-700 009<BR>India</td></tr></table><br>
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