<table cellspacing='0' cellpadding='0' border='0' ><tr><td style='font: inherit;'><P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Dear Sir,</FONT></P>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-tab-count: 1"> </SPAN>I want to minimize an average structure obtained from a simulation, by conjugate gradient method.. As this method is more efficient than steepest descent I am trying with this method. The minimization has gone smoothly with steepest descent and lbfgs, but it failed while using conjugate gradient giving the following error message. </FONT></FONT></P>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>processing coordinates...</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>double-checking input for internal consistency...</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>ERROR: can not do Conjugate Gradients with constraints (8901)</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>-------------------------------------------------------</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Program grompp, VERSION 3.3.1</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Source code file: grompp.c, line: 1109</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="mso-spacerun: yes"><FONT face="Times New Roman" size=3> </FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Fatal error:</FONT></P>
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<P class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 0pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none; mso-border-bottom-alt: solid windowtext .75pt; mso-padding-alt: 0in 0in 1.0pt 0in"><FONT face="Times New Roman" size=3>There were 1 error(s) processing your input</FONT></P></DIV>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman">I used Dflexible water model and there was no constraints in my mdp file. My question is</FONT></FONT></P>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"> 1) Which method is better to minimize an average structure? <SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2) <SPAN style="mso-spacerun: yes"> </SPAN>What is happening here, I can not detect the error. </FONT></P>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Please help. </FONT></P>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Regards</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Sangeeta</FONT></P></td></tr></table><br>
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