Dear All,<br> I am using GROMACS to conduct Non-equillibrium MD on coarse grained water (Parameters from S J Marrink) and also SPC water using DEFORM option (Kind of Lees-Edwards boundary conditions). I used different deformation rates from
0.005 to 0.05 for XZ plane. But my problem is that I am unable to get the linear velocity profiles. I am using equilibrated configurations from NPT simulations as an input to Non equilibrium NVT simulations with berendsen temperature coupling. I don't know why I am unable to get linear velocity profiles along z direction. I used g_traj for getting velocities and coordinates in desired directions. And then I wrote my own C routine for checking the velocity profile. Can anyone help here regarding this? Or am I missing something here?
<br><br>Thanks and Regards,<br>Kumar<br>