OZGE ENGIN wrote:
Hi all,
I can not understand why it is required to take same values for both r_list
and r_coulomb parameters when using PME for calculation of electrostatic
interactions?
I read archieve, and gromacs manual. In archieve, similar question had been
posted, but not replied yet.
Thanks in advance
if rlist < rcoulomb you will have a twin range interaction, meaning the
atom pair interactions for distance between these two will be computed
every nstlist steps only, while the interaction beyond rcoulomb will be
computed at each time step. this will lead to bad energy conservation,
since the force is not the derivative of the potential.
Oz.
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