Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 141, Issue 120

um order parameter for DPPC > Message-ID: <56a8bae7.8090...@vt.edu> > Content-Type: text/plain; charset=windows-1252; format=flowed > > > > On 1/27/16 1:01 AM, Him Shweta wrote: > > Thank you so much Justin for your reply, I am so sorry it is DOPC not > DPPC > > , i

[gmx-users] Deuterium order parameter for DPPC

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

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

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

[gmx-users] Vector calculation of COM of a molecule

Hi all, I am a new user to gromacs and I want to calculate vector (Z-axis) position for centre of mass of a ligand in lipid simulation throughout the simulation of 50 ns. Is there any other way to calculate the position of the ligand (Z- position) through out the simulation. Any help will be