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<p class="MsoNormal">Hi,<span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal"> <span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal">I am trying to write a code for Deuterium order parameter of DOPC lipid. I went through the code in gmx_order.c, I did the following,<span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal"> <span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:-.25in">1. I took the carbons in the chain, and found its neighbors.<span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:-.25in">2. Took the bilayer normal and found the angle between the bilayer normal and the –CH molecular axis.<span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:-.25in">3. Took care of the periodic boundary conditions since I use NPT ensemble.<span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal"> <span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal">But the code in gmx_order.c in GROMACS tries to do a lot of things other than this, as I don’t know C or C++ language that it is using, I don’t know what else I am supposed to include.<span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal"> <span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal">Can someone please help me?<span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal"> <span style="font-size:12.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal">Ramya <span style="font-size:12.0pt;font-family:"Times New Roman","serif"">
<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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