Thank you Justin for reply...
> More or less. The special case with what you're doing in the tutorial is > that you have no initiating velocities in each window; you only have > coordinates. That's why it makes sense to do a bit of equilibration in each > window first, generating velocities and re-equilibrating the system. > > -Justin > > > In npt_umbrella.mdp we have >> >> gen_vel = yes >> >> The command line in tutorial is grompp -f npt_umbrella.mdp -c conf0.gro -p topol.top -n index.ndx -o npt0.tpr ... grompp -f npt_umbrella.mdp -c conf450.gro -p topol.top -n index.ndx -o npt22.tpr So if I modify the process as follow, Then is the need of equilibration (Can we skip equilibration and run production md) use -t flag with cpt ( to give velocity of the previous run ) file continuation = yes gen_vel = no . Is these alternative process is right or totally wrong..??? Please give me a valuable suggestion. Thank you in advance. With Best Wishes, Rama David.
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