Hi Ali,
my problem is that there is not only one molecule but two different
molecules which build up a crystaline structure. For example i have 10
XXX and 100 YYY in the .pdb file.
Cheers
Momin
Am 13.11.18 um 16:12 schrieb Ali Ahmed:
Hi,
I use Avogadro and it is easy to change LIG to anything you want. I just
use find and replace option which takes less than a minute.
Best
Ali
On Tue, Nov 13, 2018 at 8:04 AM Momin Ahmad <momin.ah...@kit.edu> wrote:
Hi,
is there a tool where i can use for example a .cif file (or .xyz) file
to generate a .pdb file with correct classification? For example
Avogadro classifies all atoms as LIG and i cannot change it. Is there
also another tool which can be used to generate large scale crystal
structures with building blocks as input?
Cheers
Momin
--
Momin Ahmad
Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen
Phone: +49 721 608-24286
E-Mail: momin.ah...@kit.edu
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Momin Ahmad
Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen
Phone: +49 721 608-24286
E-Mail: momin.ah...@kit.edu
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