[gmx-users] Implementation of CHARMM setup in GROMACS

Justin Lemkul jalemkul at vt.edu
Tue Feb 26 17:50:35 CET 2013

On 2/26/13 11:47 AM, francesco oteri wrote:
> Thank you Justin,
> I added
> rlistlong       = 1.4
> but still grompp complains:
> NOTE 1 [file 02md.mdp]:
>    For energy conservation with switch/shift potentials, rlist should be 0.1
>    to 0.3 nm larger than rvdw.
> Why doesn't grompp looks for rlistlong value?

There was a problem with an older version of Gromacs (I can't remember which) 
where grompp ignored rlistlong.  It has no implication for mdrun and is solved 
by using the newest version.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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