> Could anyone help me to get energy minimal value for more than 2
> decimal places, i need atleast 5 decimal places. For example
I highly doubt the molecular mechanics energies have more than 2-3 decimal
places of accuracy in either the model or implementation. (Yes, the
implementati
Hi All,
Could anyone help me to get energy minimal value for more than 2
decimal places, i need atleast 5 decimal places. For example
C O N J U G A T E G R A D I E N T S
STEPS = 2500
STEP n E(n) E(n-1)
1 22.678 22.696
Great! I just added it to the list of Open Babel projects.
I hope you'll find some interested users, it certainly fits in with a number of
interesting projects.
Best regards,
-Geoff
--
Let Crystal Reports handle the repo
On Nov 20, 2009, at 1:00 PM, Andrew Dalke wrote:
> But OB only generates a warning for them, which seems acceptable.
> (Though it would be nice to also know the line number of the problem.)
I think we can arrange line numbers in the warning. :-)
> Also, your suggestion "It would be more appli
On Nov 20, 2009, at 12:14 AM, Sheng-Hung Wang wrote:
> The error messages are showing below:
> --
> WARNING: Problems reading a PDB file
> Problems reading a HETATM or ATOM record.
> According to the PDB specification,
> columns 77-78 should contain the e
Hi,
I have just finished the 0.5 version of my new software "ChemAzTech". It
uses the following softwares :
- JChemPaint Applet,
- MyChem,
- JMol,
- OpenBabel
(+ OASA library)
Thanks to everyone who developped these software. There are very usefull. (I
hope there is no problem due to license (it
The error messages are showing below:
--
WARNING: Problems reading a PDB file
Problems reading a HETATM or ATOM record.
According to the PDB specification,
columns 77-78 should contain the element symbol of an atom.
---
