Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Test compatibility with Drude trajectories #1098

Closed
drroe opened this issue Aug 26, 2024 · 4 comments
Closed

Test compatibility with Drude trajectories #1098

drroe opened this issue Aug 26, 2024 · 4 comments
Assignees
Labels
Feature Request Request for new features/functionality.

Comments

@drroe
Copy link
Contributor

drroe commented Aug 26, 2024

Make certain that cpptraj correctly identifies Drude particles.

@drroe drroe added the Feature Request Request for new features/functionality. label Aug 26, 2024
@drroe drroe self-assigned this Aug 26, 2024
@drroe
Copy link
Contributor Author

drroe commented Aug 26, 2024

Drude particles should be recognized as a separate element.

@drroe
Copy link
Contributor Author

drroe commented Aug 26, 2024

molinfo short has weird info for the test PSF:

#Mol  Natom  Nres  Res0  Res1 Name C   
    1   372     2     1     2 SER  PROA     2     3     4 THR  PROA     5     5     9 GLU  PROA     2    10    11 THR  PROA     1    12    12 LYS  PROA
    2     1     1     2     2 TRP  PROA
    3     1     1     4     4 TRP  PROA
    4     1     1     9     9 TRP  PROA
    5     1     1    11    11 TRP  PROA
    6     2     1    13    13 POT  IONS
    7     2     1    14    14 POT  IONS
    8     2     1    15    15 POT  IONS
    9     2     1    16    16 POT  IONS
   10     2     1    17    17 POT  IONS

@drroe
Copy link
Contributor Author

drroe commented Aug 26, 2024

> molinfo short *
  [molinfo short *]
#Mol Count Natom  Nres
SER      1   372    12
TRP      4     1     1
POT      5     2     1
CLA      7     2     1
SWM4  2041     5     1

@drroe
Copy link
Contributor Author

drroe commented Aug 30, 2024

Should be addressed by #1099, #1100

@drroe drroe closed this as completed Aug 30, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Feature Request Request for new features/functionality.
Projects
None yet
Development

No branches or pull requests

1 participant