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#32707 10/02/13 08:02 PM
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fiona Offline OP
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I am using toppar_all27_prot_na.toppar and CHARMM-GUI created psf. and cor. for my enzyme 4EIR.
I've tried running two chains with carb, without carb and one chain, but I still get the error saying missing params for atoms/bonds/angles.
Is there anything I can do to fix missing para?
Thanks!

fiona #32708 10/02/13 09:00 PM
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The CHARMM force field release never contained a file named "toppar_all27_prot_na.toppar". Also, I believe CHARMM-GUI already transitioned to the CHARMM36 version of the force field. That version is modular, meaning you can read in any combination of parts of the force field (protein, carbohydrate,...)

Generally spoken, it is advisable to read the the "sticky topics" of a forum (marked by this icon: ) before posting on that forum, as stipulated by the Parameter Set Discussion guidelines and the general guidelines for the CHARMM forums. For example, there is a sticky topic on how to download the CHARMM36 force field.

CHARMM force field: accept no substitutes! grin

Kenno #32712 10/03/13 06:14 PM
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fiona Offline OP
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Thanks for you help and advice! I am really a beginner.
By toppar_all27_... I mean top and par two separate files. Sorry for the misleading.
I will definitely read the sticky topics as you mentioned above.
laugh
Originally Posted By: Kenno
The CHARMM force field release never contained a file named "toppar_all27_prot_na.toppar". Also, I believe CHARMM-GUI already transitioned to the CHARMM36 version of the force field. That version is modular, meaning you can read in any combination of parts of the force field (protein, carbohydrate,...)

Generally spoken, it is advisable to read the the "sticky topics" of a forum (marked by this icon: ) before posting on that forum, as stipulated by the Parameter Set Discussion guidelines and the general guidelines for the CHARMM forums. For example, there is a sticky topic on how to download the CHARMM36 force field.

CHARMM force field: accept no substitutes! grin


Moderated by  alex, lennart, rmv 

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