Hello, I am seeing some issues with angle and dihedral translation issues.
1) Angles In the attached ANGLE_ISSUE.PNG, I illustrate the issue. On step000, the initial angle potential is inverted correctly from the angle distribution. The unit conversion appears to be correct. On step001, it also is translated corrected during the scale, smoothing, extrapolation, interpolation, and shifting steps. However, it appears when the LAMMPS table file is written for the angle, something goes wrong. Here I compare to the initial inversion by hand which is shifted in step000, which accounts for the difference. The smoothing, extrapolation, interpolation steps fall on top of one another, and the shifting step is shifted of course. Again here the issue appears to be the lammps table writing step, although I haven't been able to find the issue in the code. Any ideas? 2) Dihedrals See attached DIHEDRAL_ISSUE.PNG Here, there may very well be a LAMMPS table writing issue as with the angles, but on step001 the first issue that occurs is on the smoothing steps, where it drops most of the data points and fits only 11 points. This is the cause for the difference. This is then populated through to the next steps including writing the LAMMPS table file. Although the smooth, extrapolation, interpolation, and shifting steps are in radians, the scaling step writes the file in degrees, although it appears this is not subsequently used. This scaling step is correct in the translation of the potential and the number of points. The next step I think after this is the smoothing step which again drops most of the points and appears to be the major issue here. I think the dihedral issue might be a general issue in VOTCA and not necessarily a problem with interfacing with LAMMPS? Thanks in advance. Josh -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
