[gmx-developers] PQR support for pdb2gmx

Martin Höfling martin.hoefling at gmx.de
Wed Sep 26 14:25:13 CEST 2007

Am Dienstag, 25. September 2007 schrieb David van der Spoel:

> > i modified pdb2gmx, allowing to write charge and radii in occupacy and
> > b-factor (PQR) format as used e.g. for apbs.
> this is already in editconf. please test its correctness, and if you
> have changes put them there instead.

... argh! Didn't know this feature. 

I want to create pqrs of different trajectory frames. My approach was to write 
out PDB's and get them through pdb2gmx, while pdb2gmx allows to select the 
appropriate force field.

Editconf "only" allows to write out a run input structure as pqr. The easiest 
way using editconf is to write a script, which creates "dummy" 
inputs/topologies from a pdb, with the appropriate FF. Or did I miss some 
simple solution with editconf?


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