[gmx-users] Simulation of Ethanol

[mohsen shahlaei]

Dear All,I am intending to simulate the pure ethanol box. I considered density of natural ethanol (789 kg / m3) and generate a box of pure ethanol using gmx genconf. after ending MD production, with NPT ensemble and P = 1 bar and T = 298, I have encountered a strange behavior, The average density value of system is about 1610 kg /m3!!!. the box size is changed and is smaller than starting box and nvt box.   Mohsen