In the gaff.dat force field paramater,
there are different torsion values of n, gamma, vn_half for c3-c3-c3-c3
chains.
I consulted the Amber specification, and it says that if PN is negative, it
means that 'additional parameters have to be read'.
It was my understanding that the torsional energ
2011/12/22 Geoffrey Hutchison :
>
> On Dec 21, 2011, at 2:52 PM, My Th wrote:
>
>> My point also was not about version numbering, but rather the project v3
>> which has been documented in OB wiki with its goals. I would like to see
>> them reached.
>
> I think you're referring to this:
> http://ope
You don't have to use SMARTS -- you could program the atom types with a set of
if/else clauses. Essentially all of MMFF94 atom typing is done this way in Open
Babel. It's probably more tedious, though.
> Sorry, but my question remains as to how can element is assigned its atom
> type based sole
On Dec 21, 2011, at 2:52 PM, My Th wrote:
> My point also was not about version numbering, but rather the project v3
> which has been documented in OB wiki with its goals. I would like to see
> them reached.
I think you're referring to this:
http://openbabel.org/wiki/Roadmap
If so, what partic
On Wed, Dec 21, 2011 at 1:00 AM, Geoffrey Hutchison wrote:
> This e-mail has been long delayed. As 2011 draws to a close, Open Babel is
> over 10 years old! At this point, it's used by over 40 open source projects,
> downloaded over 200,000 times, and been used in over 400 academic papers. And
Sorry for the duplicate posting - this question was answered on Dec. 15.
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