Hello gmx users, I am trying to simulate one protein in solvent with PBC xyz in standard condition (1 atm, 303K). However since I am using Martini force-field, some parameters in P-coupling and T-coupling confuse me a lot. Here are two questions listed below: 1. What is the compressibility mean? In my simulation can I just use: Pcoupl = Berendsen Pcoupletype = isotropic tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 However, in the Gromacs 4.0 manual, it shows "For water at 1 atm and 300 K the compressibility is 4.5e-5 [bar-1]", does it mean I don't have to consider about coarse-grained water molecule difference when setting the compressibility?
2. For T-coupling, I use "Berendsen" method. After generating the job, there is one note: "The Berendsen thermostat does not generate the correct kinetic energy distribution. You might want to consider using the V-rescale thermostat." What does this note mean? For my system (protein + solvent), will the choice of different T-coupling method be very different for dynamic results? Thanks in advance. -- Sincerely ================================= Pan Wu Graduate Student in Department of Chemistry Duke University 124 Science Drive 5301 French Family Science Center Durham, NC 27708 Phone: (919) 660-1583 =================================
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