[gmx-users] Deuterium order parameter for DPPC

[Him Shweta]

Hello Everyone,

I am facing a problem while calculating the order parameter in case of
DPPC.
I have defined the atom in the index file properly. But the problem is that
i have defined atom index for 18 atoms and m getting order parameter for
only 16 atoms. I am not getting what mistake i have done. Please suggest..

Groupname: C31 First atomname: C31 First atomnr 93
Groupname: C32 First atomname: C32 First atomnr 95
Groupname: C33 First atomname: C33 First atomnr 145
Groupname: C34 First atomname: C34 First atomnr 148
Groupname: C35 First atomname: C35 First atomnr 151
Groupname: C36 First atomname: C36 First atomnr 154
Groupname: C37 First atomname: C37 First atomnr 157
Groupname: C38 First atomname: C38 First atomnr 160
Groupname: C39 First atomname: C39 First atomnr 163
Groupname: C310 First atomname: C310 First atomnr 165
Groupname: C311 First atomname: C311 First atomnr 167
Groupname: C312 First atomname: C312 First atomnr 170
Groupname: C313 First atomname: C313 First atomnr 173
Groupname: C314 First atomname: C314 First atomnr 176
Groupname: C315 First atomname: C315 First atomnr 179
Groupname: C316 First atomname: C316 First atomnr 182
Groupname: C317 First atomname: C317 First atomnr 185
Groupname: C318 First atomname: C318 First atomnr 188

Read trajectory. Printing parameters to file
Atom 1 Tensor: x=-0.265441 , y=0.280524, z=-0.0150827
Atom 2 Tensor: x=-0.216881 , y=-0.206841, z=0.42372
Atom 3 Tensor: x=-0.24463 , y=0.182178, z=0.0624524
Atom 4 Tensor: x=-0.199236 , y=-0.146768, z=0.346004
Atom 5 Tensor: x=-0.203594 , y=0.13677, z=0.0668253
Atom 6 Tensor: x=-0.163806 , y=-0.124917, z=0.288722
Atom 7 Tensor: x=-0.128688 , y=0.147232, z=-0.0185443
Atom 8 Tensor: x=-0.101921 , y=-0.190463, z=0.292384
Atom 9 Tensor: x=-0.103099 , y=0.120349, z=-0.01725
Atom 10 Tensor: x=-0.0401138 , y=-0.128687, z=0.168802
Atom 11 Tensor: x=-0.0962026 , y=0.0380915, z=0.0581114
Atom 12 Tensor: x=-0.0915375 , y=-0.0573191, z=0.148856
Atom 13 Tensor: x=-0.103044 , y=0.0322047, z=0.0708399
Atom 14 Tensor: x=-0.0852172 , y=-0.0285316, z=0.113749
Atom 15 Tensor: x=-0.0829265 , y=0.0244509, z=0.0584748
Atom 16 Tensor: x=-0.0590676 , y=-0.00856891, z=0.0676363