6 Aug
2009
6 Aug
'09
10:46 p.m.
On Aug 6, 2009, at 10:36 PM, Dina Schneidman wrote:
> the right way to determine the element is from element field in pdb, > since from atom type it can be ambiguous. When is it ambiguous? Is if often enough that we care? Certainly some have have no element (eg water), but for those it doesn't really matter what gets written out.
> if the element is not > determined and stored when the pdb is read than the information is > lost. I suggest just to fix the writer.