Thanks.
Yes it helps.
On Tue, 23 May 2023 at 15:21, Jared Sampson
wrote:
> Hi Petro - It looks like that structure has a deuterium atom. Assuming
> you're interested in the non-deuterated molecule, you can convert it to a
> hydrogen and the command will work.
>
> ```
> alter elem D, elem="H"
>
Hi Petro - It looks like that structure has a deuterium atom. Assuming
you're interested in the non-deuterated molecule, you can convert it to a
hydrogen and the command will work.
```
alter elem D, elem="H"
rebuild
print(cmd.centerofmass("polymer"))
```
Or if you want to stick with Python API s
Hi everybody
I get the following error when I try to use center of mass commanand.
Any Idea what is wrong?
Thanks.
Petro.
--KeyError
Traceback (most recent call last)
Cell In[4], line 4 2
