[gmx-users] User Specified non-bonded potentials- error
mark.j.abraham at gmail.com
Mon Dec 10 06:45:16 CET 2018
There's nothing wrong with using a deprecated feature. We're just letting
you know that you shouldn't expect the group scheme to be available in
future. But when we have that available in the verlet scheme, you'll be
able to do the work in an equivalent way (and probably better).
On Mon, Dec 10, 2018 at 3:43 PM Raj kamal <rajkamalloyola at gmail.com> wrote:
> Dear gromacs expert
> i am working on non-bonded potential for atoms using buckingham. I prepared
> .mdp file where need specify
> vdwtype=user, couloumb=user.
> cut-off scheme=verlet
> In topology file,
> nbfunc combrule
> 2 2 .........
> which has 7 column values
> when i run
> gmx grompp -f md.mdp......
> it shows error
> 1. with verlet lists only cut-off and pme lj interactions are supported
> 2. with verlet lists only cut-off ,reaction field, pme and ewald
> electrostatics are supported
> when i use cut-off scheme=group
> it shows error following
> The group cutoff scheme is deprecated in Gromacs 5.0 and will be removed in
> a future release.............and so on.
> Please suggest me. thanks in advance
> Best regards,
> A. Rajkamal
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