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#651 - 12/05/03 11:57 AM Problem of compability
Mick Offline
Forum Member

Registered: 12/02/03
Posts: 19
Hi everybody!

I need your help once again...
When i put a molecule with InsightII, the name of atoms in pdb files are not the same than these used by CHARMm. I would like to know if it exists a method which permits to translate a type of pdb file to another pdb file ?
I hope i was clear...

Best regards,
MickaŽl

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#652 - 12/08/03 04:34 AM Re: Problem of compability [Re: Mick]
tjaart Offline
Forum Member

Registered: 10/16/03
Posts: 40
Loc: Pretoria, South Africa
Hi there

There is a way. Search on Google for "Intocham". It is a Perl script which can do it for you although it is not fully automated. You still have to specify some atom types and look up the corresponding types in the CHARMM forcefield.

_________________________
Tjaart de Beer

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#653 - 12/11/03 11:27 AM Re: Problem of compability [Re: tjaart]
Mick Offline
Forum Member

Registered: 12/02/03
Posts: 19
Thank you very much and thank you again!
This program will save perhaps my life...

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#654 - 12/12/03 05:31 AM Re: Problem of compability [Re: Mick]
Mick Offline
Forum Member

Registered: 12/02/03
Posts: 19
I have tried the programm called intocham. But i don't understanstand something. I heve this kind of message:
Residue name for the 3-th residue: TYRC already used
Please type in a new (unique) name:
(Maximum three characters)
Mr Mezei said me that this error comes when i try to convert into Amber. But, i convert into CHARMm22.
Does anybody have the same trouble when using intocham ?

Best regards,
MickaŽl

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