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

Issues recognizing GAFF2 atom type #292

Open
eventfulsean opened this issue Oct 16, 2019 · 0 comments
Open

Issues recognizing GAFF2 atom type #292

eventfulsean opened this issue Oct 16, 2019 · 0 comments

Comments

@eventfulsean
Copy link

Hi,

I generated topology for a small mol using ACPYPE and trying to merge gaff2.dat with the .frcmod via 'processAmberForceField.py' but I'm getting the following error:

...
element_symbol = md.formats.mol2.gaff_elements[atype]
KeyError: 'ns'

Generating using ACPYPE a gaff type topology and merging it to gaff.dat works perfectly. The way I see it, 'ns' is a valid GAFF2 atom type so am not sure what's going on. I'm using gaff2.dat distributed in AmberTool18.

Thanks in advance.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant