[gmx-users] order parameter

Parthasarathi, Ramya ramyasarati at ou.edu
Wed Aug 31 22:11:15 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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