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#36661 - 11/18/17 07:55 AM Re: Sample scripts for basic tasks in CHARMM [Re: lennart]
lennart Offline

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Registered: 09/25/03
Posts: 4688
Loc: ~ 59N, 15E
What are you trying to do? And what is your problem?
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Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#36663 - 11/20/17 12:49 AM Re: Sample scripts for basic tasks in CHARMM [Re: lennart]
prabhash Offline
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Registered: 08/12/17
Posts: 10
How I can convert simple .pdb format into CHARMM readable format by using GENRTF for any type of molecules? If it is not possible ,is there any way ?



Thanks,
ED

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#36665 - 11/20/17 03:23 PM Re: Sample scripts for basic tasks in CHARMM [Re: lennart]
lennart Offline

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Registered: 09/25/03
Posts: 4688
Loc: ~ 59N, 15E
I do not know what GENRTF is, or why you have to use it.
CHARMM can read PDB formatted coordinate files directly, so you should not have to convert your file.
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Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#36667 - 11/20/17 05:39 PM Re: Sample scripts for basic tasks in CHARMM [Re: lennart]
rmv Online   content

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Registered: 09/17/03
Posts: 8259
Loc: 39 03 48 N, 77 06 54 W
GENRTF appears to be part of the CHARMMing site, and I believe it's main utility lies in creating residue definitions to facilitate QM/MM calculations. There is a specific forum for questions about CHARMMing (and it is not this one).

If you wish to add new molecules to CHARMM, see the Parameter forum, esp. the information on CGenFF and the ParamChem site. GENRTF is NOT suitable for this purpose.
_________________________
Rick Venable
computational chemist


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