[gmx-users] Disabling the pair-list update in REMD
marianski at fhi-berlin.mpg.de
Thu Apr 16 17:19:00 CEST 2015
I am trying to circumvent the update of the list of neighbor atoms for
which the long-range interactions in Cutoff scheme are evaluated. In
essence, I want to maintain the initial neighbor-list for long-range
interaction for whole simulations. In a simple MD run setting the
nstlist parameter to 0 will prohibit the update of the list.
Nevertheless, when I try remd, it does not work anymore, since - as it
states in the manual:
"The velocities are scaled and neighbor searching is performed after
Is there any way to disable the neighbor-search performed during the
exchange of replicas?
PS. Yes, I am aware of all potential flaws/problems with not updating
the neighbor-list in simulations. It's (hopefully) under control :).
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