Dear all, I'm trying to compare the diffusion constants resulting from g_msd -mol and g_velacc -mol -nonormalize. The agreement for pure water (512 molecules, 300 K) seems fine (g_analyze output of g_velacc falls into the +- interval of g_msd), but for a more complex system (4000 waters + 80 small solutes, 290 K), the resulting velocity ACF decays to a nonzero value. This might result from COM motion, but I think I'm removing it:
; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 Any hints on what this might mean? Best regards, Vasilii
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