[gmx-users] Order parameter for double bonded lipids

Thomas Piggot t.piggot at soton.ac.uk
Fri Mar 10 01:03:31 CET 2017

The order parameters calculated for all the saturated carbons will be 
correct but the gmx order program doesn't calculate the order parameters 
for the unsaturated carbons correctly (even when using the -unsat option).

Out of interest, is this a united-atom or all-atom force field you are 



On 09/03/17 23:51, Merril Mathew wrote:
> Hi,
> I followed turorials found on Bevanlab by Justin. I successfully calculated
> order parameter for DPPC molecules in my system following the tutorial. My
> question is whether the same calculation can be applied for a POPG molecule
> with a double bond in the acyl chain.? can I group all the carbon upto the
> double bond, therefore ignoring the double bond and the rest of the carbons
> in the chain to calculate order parameter? Is that a reasonable analysis to
> measure the order of POPG molecules.? Thanks.

Dr Thomas Piggot
Visiting Fellow
University of Southampton, UK.

More information about the gromacs.org_gmx-users mailing list