[gmx-users] User Specified non-bonded potentials- error

Raj kamal rajkamalloyola at gmail.com
Mon Dec 10 05:43:16 CET 2018


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,
defaults,
nbfunc combrule
2                2              .........
 atomtypes,
..............
nonbond_params
...........
table.xvg
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


More information about the gromacs.org_gmx-users mailing list