It also contains materials associated to the anisotropic version of the barostat (manuscript submitted). Reference implementations The modified SimpleMD code is contained in this directory. The modified SimpleMD code with the anisotropic implementation is in this directory. The modified GROMACS code, ...
; the Berendsen barostat probably gives better results, as the Parrinello- ; Rahman is prone to oscillating behaviour. For bilayer systems the pressure ; coupling should be done semiisotropic. tcoupl = v-rescale tc-grps = System tau_t = 1.0 ref_t = 298 Pcoupl = c-rescale Pcoupltype...
Temperature was kept at 300K using the Bussi v-rescale thermostat, and semi isotropic pressure coupling applied with the Parrinello-Rahman barostat. All systems were subject to steepest descent energy minimization and then relaxed with 1000 kJ/mol/nm2 position restraints on heavy atoms for 50...