[gmx-users] Test particle insertion change in energy - group cut off scheme
mark.j.abraham at gmail.com
Sat Mar 3 23:44:39 CET 2018
TPI will only work if you choose the group cutoff scheme. But the impact of
that difference is nearly zero.
On Sat, Mar 3, 2018, 22:29 Arun Srikanth <askforarun at gmail.com> wrote:
> Hello all
> I was going through tpi.cpp file in the latest version of gromacs.
> I found this flag
> "TPI does not work (yet) with the Verlet cut-off scheme"
> My question:
> Does test particle insertion use the group cut off scheme to calculate the
> change in energy ? (assuming equilibrium trajectories generated using
> verlet cutoff)
> Thank you
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