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Feature #721

Add ligand topologys for amber ff

Added by Alexey Shvetsov about 9 years ago. Updated almost 6 years ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Difficulty:
uncategorized
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Description

Hi!

I noticed that gromacs doesnt have any ligand topologys for amber force fields. May be it will be usefull to add some of them?
I attached topology for amber99sb-ildn for ATP

ligands.rtp (2.75 KB) ligands.rtp rtp entry for ATP Alexey Shvetsov, 03/14/2011 08:58 PM
ligands.hdb (245 Bytes) ligands.hdb hdb entry for ATP Alexey Shvetsov, 03/14/2011 08:58 PM
atp.pdb (7.05 KB) atp.pdb sample pdb file for ATP Alexey Shvetsov, 03/14/2011 08:58 PM

History

#1 Updated by Erik Lindahl almost 6 years ago

  • Status changed from New to Closed

I'm closing this for now, since we both have new automatic tools for generating ligands in the pipeline, and we'll look at new formats for our forcefields to make it easier to read default amber files. For now we should rather upload specific ligands to the contrib section of the gromacs website.

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