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<div style="margin: 0pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">Hi,</span></font></div>
<div style="margin: 0pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;"> </span></font></div>
<div style="margin: 0pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">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></font></div>
<div style="margin: 0pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;"> </span></font></div>
<div style="text-indent: -18pt; margin: 0pt 0pt 0pt 36pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">1.<font><span style="">
</span></font>I took the carbons in the chain, and found its neighbors.</span></font></div>
<div style="text-indent: -18pt; margin: 0pt 0pt 0pt 36pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">2.<font><span style="">
</span></font>Took the bilayer normal and found the angle between the bilayer normal and the –CH molecular axis.</span></font></div>
<div style="text-indent: -18pt; margin: 0pt 0pt 0pt 36pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">3.<font><span style="">
</span></font>Took care of the periodic boundary conditions since I use NPT ensemble.</span></font></div>
<div style="margin: 0pt 0pt 0pt 18pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;"> </span></font></div>
<div style="margin: 0pt 0pt 0pt 18pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">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></font></div>
<div style="margin: 0pt 0pt 0pt 18pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;"> </span></font></div>
<div style="margin: 0pt 0pt 0pt 18pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">Can someone please help me?</span></font></div>
<div style="margin: 0pt 0pt 0pt 18pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;"> </span></font></div>
<div style="margin: 0pt 0pt 0pt 18pt;"><font face="Calibri,sans-serif" size="2"><span style="font-size: 11pt;">Ramya
</span></font></div>
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