[gmx-users] Forcefield conversion script for POPC lipids

[Erik Marklund]

Hi Tom,

Yes. that sounds like a good starting point. Please send.

Erik

On 6 Feb 2014, at 19:39, Thomas Piggot <t.piggot at soton.ac.uk> wrote:

> 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 interested?
> 
> Cheers
> 
> Tom
> 
> 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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