Open b-v opened 7 years ago
How about dihedral/nharmonic ? (http://lammps.sandia.gov/doc/dihedral_nharmonic.html)
Can you upload a sample file would cause a crash (or incorrect energy) in LAMMPS (i.e. whatever caused you to notice this?) Our goal is to make sure that every supported energy term is translated into a correct implementation in the target code, but it could be any correct representation.
See attachments for a test. I've added .txt as an extension to the files, otherwise GitHub wouldn't accept it. The example is actually from the test suite and converted to LAMMPS, with slight modifications re the non-bonded interactions. The error occurs when the files are converted back to, e.g., GROMACS, using InterMol's convert.py.
dihedral9_vacuum_converted.input.txt dihedral9_vacuum_converted.lmp.txt
Dear developers,
if there is any chance to solve the problem with converting dihedral multi/harmonic from LAMMPS to GROMACS?
According to http://lammps.sandia.gov/doc/dihedral_multi_harmonic.html the LAMMPS dihedral_style multi/harmonic has only 5 coefficients. However, the conversion of this dihedral from a LAMMPS data file triggers the
convert_dihedral_from_RB_to_trig()
routine in convert_dihedrals.py, where it is expected that there are at least 6 coefficientsC0
..C5
.One way of resolving the problem seems to be doing a similar construction with
C5
as withC6
inconvert_dihedral_from_RB_to_trig()
.