Hello, My efforts for compressing a polymer chain all failed. Even when I am compresing very slowly with tau-p=10 and ref_p of 1 bar simulation crashes when box size is close to chain size.. I tried different pressures of 1 10 30 and tau_p of 1 2 5 10 and cobination of these...Has anyone idea on suitable parameters ?
; Pressure coupling Pcoupl = Parrinello-Rahman Pcoupltype = semiisotropic tau_p = 1 1 compressibility = 4.5e-5 4.5e-5 ; ref_p = 1.0 1.0 Thanks,
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