[gmx-users] inconsistency in obtained temperature values by traj and g_energy tools

Tsjerk Wassenaar tsjerkw at gmail.com
Sat Jul 12 09:03:56 CEST 2014

Please just tell me how values of obtained T by g_traj can be corrected
> when I use trajectory and tpr files of constrain MD simulations (OPLS) as
> an input?

T(corrected) = T(g_traj)*natoms/(natoms-nconstraints)



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