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
> exa
> 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
PCModel (PCM) separates between multiple HO type
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?
-
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 Upp