Modified use of neighbor list in COORDINATION
It solves a known problem with the calculation of acceptance in replica exchange with COORDINATION and NLIST. Notice that it changes the behavior of neighbor list in the first two steps of a simulation. Previously, during those steps full pair list was used. Now, first step is equivalent to any other step multiple of NL_STRIDE. Because of this, I updated a couple of regtests.
Loading
Please sign in to comment