[gmx-users] nstlist with vdw only

Erik Lindahl lindahl at cbr.su.se
Mon Aug 20 23:18:08 CEST 2007

Hi Nicholas,

nstlist=1 means you recalculate the neighborlist every single step,  
which will be quite expensive.

Depending on the type of system and temperature you are simulation  
you probably want to start somewhere around nstlist=10.



On Aug 20, 2007, at 10:26 PM, Nicolas Schmidt wrote:

> Hello again,
> just a quick question:
> my simulation runs with vdwtype = cut-off  and no charges, so in my  
> understanding I can set rcoulomb to whatever I want, since there is  
> nothing that's got to be calculated.
> Within this configuration (rlilst = r_vdw, nstlist = 1) up to 50%  
> of the computation-time is used for ns-pairs, only 30-35% for LJ.  
> Am I doing something wrong here? How can this be done more efficient.
> Thanks to everyone
> posted the .top and .mdp file along with my output-file
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