[gmx-users] Viscosity calculations

Dear Gromacs Users, I am trying to learn viscosity calculations using non-equilibrium method in Gromacs 4.5.4. I have gone through Hess paper and several posts on viscosity calculation. I have setup a system of pure water (32000 molecules) and run till 10 ns using NPT and setting cos-acceleration=

Re: [gmx-users] Viscosity calculations

Xiaohu Li wrote: Hi, I'm trying to calculate viscosities of a few ionic liquid and has roughly read about Hess's paper JCP 116 209, 2002. Follows are the questions that I have (1) For the method which uses the fluctuations of the pressure tensor using Green-Kubo relation. I used g_energy

[gmx-users] Viscosity calculations

Hi, I'm trying to calculate viscosities of a few ionic liquid and has roughly read about Hess's paper JCP 116 209, 2002. Follows are the questions that I have (1) For the method which uses the fluctuations of the pressure tensor using Green-Kubo relation. I used g_energy -f *.edr -s *.tpr -vis o

[gmx-users] viscosity calculations

Hello, I am trying to calculate the viscosity of my pure water system at 275K. The system has run for 40ns. I issued the following command: g_energy_d_mpi -f 275K_50_50_50_2.edr -s 275K_50_50_50_2.tpr -nmol 4202 -vis sixsitewater_275K -b 0 -e 4 The numbers I get in the output file are