[gmx-users] nstlist with vdw only

[Nicolas Schmidt]

Would't this mean, that molecules could suddenly appear and lead to a 
discontinuity in the LJ-potential?
Or in what way should I modify the r_vdw according to what rlist? I 
wanna end with a cut-off of the LJ-potentail around 1.75nm.

Thanks in advance

Nicolas

Erik Lindahl wrote:
> 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.
>
> Cheers,
>
> Erik
>
>
> 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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