Open GregorySchwing opened 10 months ago
VMD appears to read rst7 and crd files differently.
The time value messed up both, but if you remove the time column the crd files are still not read correctly. The rst7 file looks right.
Here is the exact same file with the extension changed from crd to rst7
Not sure this is an interchange problem, so you can close if you like
CRD files generated by Tleap and interchange tkdiff'ed. TIP3 TLEAP
TIP3 Interchange
The time value isn't doing much useful in these files (in restart files they'd be important) but as far as I can tell they're part of the format. Here's what I'm going off of this documentation: https://ambermd.org/FileFormats.php#restart
I don't know what's supposed to be in an rst7 file, I think sometimes an .inpcrd
is synonymous but it's opaque to me. If this is documented somewhere I'm open to adding a dedicated writer, but as I understand the ecosystem now I think just writing out .inpcrd
files is all that Interchange needs to do
Description to_inpcrd writes a time of 0.0
Reproduction
Output
With time (BLUE)
After deleting time (RED)