[gmx-users] gromacs.org_gmx-users Digest, Vol 141, Issue 115

[Him Shweta]

Thank you so much Justin for your reply, I am so sorry it is DOPC not DPPC
, i did a mistake while posting the querry.
When i am calculating order parameter for DOPC i am getting order parameter
values only for 16 atoms. But in several papers (J. Chem. Theory. Comput.
2012, 8, 2938-2948) order parameter for 17 atoms is reported for DOPC
instead of 16 atoms (as what i am getting in my calculation). As you said,
since the ester C won't have one and the terminal methyl is not calculated
so the total no. of carbon for which the order parameter is printed is 16.
This is what i am getting in my calculation. But people have reported order
parameter for 17 atoms. Please help.

>
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> > 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=0.067636
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