[gmx-users] Relaxation under zero-stress boundary conditions

Maurice de Koning maurice at MIT.EDU
Sun Sep 12 23:58:01 CEST 2004


I would like to use GROMACS to optimize and study dislocation structures
in molecular solids. In this light I would like to know if it is possible to
carry out energy minimization under constant-stress (typically zero-stress)
boundary conditions. I know GROMACS includes the Parrinello-Rahman
algorithm but from the manual it seems one can only use it while running
MD. Has it been implemented also for structure optimization?



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