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BarostatsTable of contentsSee the GROMACS manual, Chapter 3, for details on how pressure coupling is applied, as well as the types currently available. General InformationBarostats are designed to help a simulation sample from the correct ensemble (NPT) by modulating the pressure in some fashion. Pressure is actually related to the kinetic energy of the system and the virial. A barostat modifies the box vectors of the simulation cell and scales the coordinates within the system. Such modulations can be applied uniformly (isotropic pressure coupling), independently in the x-y and z dimensions (semiisotropic pressure coupling), or independently in all directions (anisotropic pressure coupling). |