[gmx-users] Implementation of CHARMM setup in GROMACS
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users