[gmx-users] pdb generator

[Momin Ahmad]

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.ahmad at 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.Ahmad at 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.Ahmad at kit.edu