[gmx-users] doubt in deuterium order parameter

Parthasarathi, Ramya ramyasarati at ou.edu
Wed Aug 31 22:01:37 CEST 2011


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,

1.       I took the carbons in the chain, and found its neighbors.

2.       Took the bilayer normal and found the angle between the bilayer normal and the -CH molecular axis.

3.       Took care of the periodic boundary conditions since I use NPT ensemble.

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.

Can someone please help me?

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