Hi,
I am doing rerun to calculate LJ-SR & coul-SR interactions and other energy
terms for energygrps defined in mdp file.
I have constrained all bonds with lincs algorithm in mdp file.
While running rerun i get following warnings........
WARNING: Some frames do not contain velocities.
Ekin, temperature and pressure are incorrect,
the virial will be incorrect when constraints are present.
Please can I Know if the energy values generated are they incorrect........if
so how can i recalculate correct energies as i dont have velocities in my file
to use g_traj
Any suggestions will help me.
cheers,
chetan
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