You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
We discussed about atomic_number in several issues but I still do not "feel" a final conclusion about this.
Is that ParmEd won't try to guess atomic_number?
Usage case:
In [8]: parm=pmd.load_file('ala3.psf')
In [9]: [atom.massforatominparmifatom.atomic_number==1]
Out[9]: []