Dear Mohammad,
the answer to your first question depends on your situation, e.g.:
- what is the origin of your data and how do you use them. For example,
if the original data is in pdb format and you can also read/use them as
pdb, then there is no reason to convert them into anything els
Hello,
I have two questions,
1- I have my molecules as .pdb formats , is it ok? or should I convert them
to another format? if so, should I add hydrogen too?
2- I generate many conformer for each molecules, is there a way to select
the best conformer for lets say 50 molecules ? do you have any p
Hi,
On Thu, Mar 8, 2012 at 9:30 PM, Fouad Ballout wrote:
> Hi there,
>
> I have problems with generating conformers for a particular molecule using
> openbabel. Following the openbabel documentation I've used the following
> command line
>
> obabel input.xyz -O output.xyz --conformer --systematic
Hi there,
I have problems with generating conformers for a particular molecule
using openbabel. Following the openbabel documentation I've used the
following command line
obabel input.xyz -O output.xyz --conformer --systematic --ff GAFF
in order to find all local stable conformers using GAFF
