Update: I've now switched to lammps as Im more familiar with it (never used
gromas).
I've found this nice example for spce water ibi. Then i added bonded
interactions and a target distribution for bonds.
However, the output-potential file (the table) of votca for bonds has a
wrong format. According to the lammps manual it should be like
HAM (keyword is the first text on line)
N 101 FP 0 0 EQ 0.5 (N, FP, EQ parameters)
(blank line)
1 0.00 338.0000 1352.0000 (index, bond-length, energy, force)
2 0.01 324.6152 1324.9600
...
101 1.00 338.0000 -1352.0000
Insted the format looks like it was for pair_style:
VOTCA
N 1751 R 0.100000 0.450000
1 1.0000000000e-01 8.8164875020e+02 1.0635589000e+04
2 1.0020000000e-01 8.7952163240e+02 1.0635589000e+04
3 1.0040000000e-01 8.7739451460e+02 1.0635589000e+04
4 1.0060000000e-01 8.7526739680e+02 1.0635589000e+04
5 1.0080000000e-01 8.7314027900e+02 1.0635589000e+04
Is there a simple way to tell votca the right formats for
bond-potential,angle-potential etc.?
Actually only the header is wrong, so lammps does not recognize it as a
bond-potential.
regards,
frank.
--
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To post to this group, send email to [email protected].
Visit this group at http://groups.google.com/group/votca.
For more options, visit https://groups.google.com/d/optout.
