[gmx-users] npt error

hi all, i am trying to simulate a polymer in 5.2 nm box using the gromacs45a3 forcefield. the system is highly concentrated with 3400 water molecules. i did energy minimization for 10ps and NVT, NPT simulations for 100 ps during NPT simulation i got the error message as inner product between old

[gmx-users] number denisty calculation

hi all, i am trying to find the coordination number using the rdf between two chains in the system .my box contains two polymer chains with water molecules.i know integrating 4*pi*r*r*g(r)*rho between 0 to first minima of rdf will give coordination number .the first minima value i took from the

[gmx-users] scattering vector analysis

hi all, i have done scattering function analysis using g_rdf command for polymer-solvent system. i got the plot of scattering vector q(1/nm) vs intensity .now i want to convert the scattering vector (q) value in to distance i.e. 'd' the fundamental polymer books have the relation for light

[gmx-users] radial distribution analysis-sq option

hi all, i have done scattering function analysis using g_rdf command for polymer-solvent system. i got the plot of scattering vector q(1/nm) vs intensity .now i want to convert the scattering vector (q) value in to distance i.e. 'd' the fundamental polymer books have the relation for light