Re: [gmx-users] Re[4]: g_msd vs g_velacc. [SOLVED]

2008-06-17 Thread Florian Dommert
Florian Dommert wrote: > Vitaly Chaban wrote: > > >>> I've got a discrepancy calculating the diffusion coefficient via >>> Green-Kubo equation and via Einstein equation. >>> >>> >> >> >>> $ g_velacc -nonormalize -acflen 1001 >>> $ g_analyze -f vac.xvg -integrate >>> Do I mis

Re: [gmx-users] Re[4]: g_msd vs g_velacc. [SOLVED]

2008-06-17 Thread Florian Dommert
Vitaly Chaban wrote: >> I've got a discrepancy calculating the diffusion coefficient via >> Green-Kubo equation and via Einstein equation. >> > > >> $ g_velacc -nonormalize -acflen 1001 >> $ g_analyze -f vac.xvg -integrate >> Do I miss any important keyword here? It seems the result of int

[gmx-users] Re[4]: g_msd vs g_velacc. [SOLVED]

2008-06-16 Thread Vitaly Chaban
> I've got a discrepancy calculating the diffusion coefficient via > Green-Kubo equation and via Einstein equation. > $ g_velacc -nonormalize -acflen 1001 > $ g_analyze -f vac.xvg -integrate > Do I miss any important keyword here? It seems the result of integration is > not > correct in this case