[gmx-developers] PQR support for pdb2gmx

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Wed Sep 26 20:01:21 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?

Ah, so your original mail was unclear.
You said "allowing to write",
but I guess you meant "allowing to read".

That could indeed be useful.

It would also be nice if x2top could do this.


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