Hi,
I'm looking at types.txt and wondering whether not the internal
representation of atom types (INT) should be unique? Now there are three
HO, two H, three C3 etc.
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124
On 2013-04-25 09:45, David van der Spoel wrote:
Hi,
I'm looking at types.txt and wondering whether not the internal
representation of atom types (INT) should be unique? Now there are three
HO, two H, three C3 etc.
Cheers,
And is there a description of each of the types somewhere?
--
On 2013-04-26 05:38, Geoffrey Hutchison wrote:
I'm looking at types.txt and wondering whether not the internal
representation of atom types (INT) should be unique? Now there are three
HO, two H, three C3 etc.
IIRC, the issue is that some programs have different distinctions. For
example