[gmx-users] Forcefield conversion script for POPC lipids

Thomas Piggot t.piggot at soton.ac.uk
Thu Feb 6 20:40:06 CET 2014

Hi Erik,

It's not a very smart approach, but I have a very basic script that can 
convert CHARMM36 (and probably Slipids as I think they are named and 
ordered the same) into some united-atom force fields (43A1-S3, Berger, 
53A6L and CKP). I can dig it out and send it to you off list, if you are 



On 02/06/2014 03:07 PM, Erik Marklund wrote:
> Hi users,
> I've searched the web for tools that convert atom names in pdb files from e.g. gromos nomenclature to amber or stockholm lipid nomenclature, but with no luck. Manually mapping the atom names is obviously error prone, so if anyone know of a script or a smart approach for this, do tell.
> Kind regards,
> Erik
> Erik Marklund, PhD
> Postdoctoral Research Associate
> Department of Chemistry
> Physical & Theoretical Chemistry Laboratory
> University of Oxford
> South Parks Road
> Oxford
> OX1 3QZ

Dr Thomas Piggot
University of Southampton, UK.

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