---------- Forwarded message --------- From: Madhurima Jana <tinni....@gmail.com> Date: Thu, Feb 27, 2020 at 12:10 PM Subject: Re: problem regarding calculation on shear_viscosity To: shakuntala dhurua <madhu.dhuru...@gmail.com>
Dear All, I have calculated shear viscosity (from 5 ns production trajectory) of bulk > water (900 water molecules) by using the following command. > > gmx tcaf -n index.ndx -s water_packmol_30a_pro5.tpr -f > water_packmol_30a_pro5.trr -oc water_packmol_30a_pro5_wat_tcaf.xvg , > > In the output file named visc_k.xvg , I found that while the eta values > for different k are in the range of 0.3 to 0.5 cp, sudden increase in eta > value of 12 cp occurs in one case. I am unable to trace the reason behind > it. Hence I request your help to know if I am doing anything wrong. The > visc_k.xvg file is attached for your reference. > Thanks in advance, Shakuntala
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