[gmx-users] Onw question about rlist rvdw rcoulomb and nstlist

Mark Abraham Mark.Abraham at anu.edu.au
Fri Jan 9 08:05:45 CET 2009

xuji wrote:
> Dear all gromacs users:
> Usually when we do neighbour searching we should give three parameters: cut-off distance, buffer length and 
> the frequency of the neighbour list updating. But in Gromacs *.mdp file it's just required to give rlist,nstlist, 
> rvdw and rcoumlomb. Where is the buffer length of neighbour searching in Gromacs? 

If I understand your question correctly, you are inferring the need for
a user-supplied buffer length from the usual practice in some other MD
code. GROMACS uses dynamic memory allocation for constructing the
neighbour lists, so there is no reason for the user to provide an
arbitrary size, like one might have done in the days of FORTRAN77.


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