[gmx-users] Implementation of CHARMM setup in GROMACS

[Justin Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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