[gmx-users] Larger number of decimal places for coordinates with velocities

Dear all, I use Gromacs 4.5.5 with the AMBER ff99SB force field. I'm working on a method that requires me to run short NVE simulations one after the other, but randomly generating velocities at the start of each simulation. i.e. I would run 10 ps, use the final structure with new random velocitie

[gmx-users] Issues with energy when running in the microcanonical ensemble

Dear all, I'm using Gromacs 4.5.5 with the amber ff99SB forcefield to run NVE simulations on ethane in 725 TIP3P water molecules. I used antechamber to parametrise my ethane. I have 2 issues; Firstly the energy conservation of my simulations seems to get worse as I lower my timestep, here is an