Re: [gmx-users] High Temperature 498 K, NVT or NTP ?

Hi Lin, Not really surprising that water, even SPC, evaporates at 498K and 1 bar, right? (Assuming you performed the simulation at 1 bar). The expansion of the system with NVT seems unlikely, as the volume is fixed. If it really expands, you have pressure coupling turned on, and should double chec

[gmx-users] High Temperature 498 K, NVT or NTP ?

Hi At high temperature 498 K, the protein is cooked. For NVT, the volume of the system is much expanded. For NPT, the water evaporated. How do people simulate the condition under high temperature, 498K? THank you Lin -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/ma