[gmx-users] Disabling the pair-list update in REMD

Mateusz Marianski marianski at fhi-berlin.mpg.de
Thu Apr 16 17:19:00 CEST 2015

Hi all,

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 
every exchange."

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 :).


More information about the gromacs.org_gmx-users mailing list