[gmx-users] Re: Polarizable water model

f them has fluctuating charge or dipole so no electronic polarization is simulated, isn't it? -- Alex [comcon1] Nesterenko, PhDer of biophysical department, Biology Faculty. MSU. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search

[gmx-users] Polarizable water model

models? Thanks beforehand! -- Alex [comcon1] Nesterenko, PhDer of biophysical department, Biology Faculty. MSU. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search

Re: [gmx-users] I know about improper dihedrals (i.e. gi_1) , etc. Is there a way to keep phenyl rings absolutely flat.

96 ff53a6 force > field. I appreciate your ideas. What is <>?? For instance you can set up very-very-very big thickness constant in the improper definition. But i didn't ever have such <> problem with aromatic compounds.. Show us your itp and gro, please. comcon1, Biophysica

[gmx-users] Discrete structure factor from g_rdf

plot of 'absorbtion units' versus 'reverse nanometers'. And it looks absolutely different from structure factor from article I cited. For example in article SF is fading sinusoid while g_rdf gives me positive increasing curve. I suppose it's diffraction spectrum, not structure

[gmx-users] Discrete structure factor from g_rdf

I'm trying to repeat some X-ray diffraction analysis on lipid bilayers according to the article: http://dx.doi.org/10.1529/biophysj.104.046821 (it's free) I have several corrected OPLS all-atom bilayer models and I need to validate my model according to experimental x-ray diffraction data. But I