[gmx-developers] gmxpreprocess headers

[Andy Somogyi]

Basically, its a set of classes (C++ with python wrapper) that reads structure / topology from either gro/top/pdb/psf, exposes the connectivity, and allows editing of the connectivity, adding / removing bonds, atoms, etc. Most of the guts is taken from VMD's psfgen so it has all that capability. Also, it can save in either top or psf.


On Jun 14, 2012, at 12:01 PM, David van der Spoel wrote:

> On 2012-06-14 17:55, Andy Somogyi wrote:
>> Hi All
>> 
>> Would it be possible to have the headers from gmxpreprocess added to those that are part of an install, i.e. added to GROMACSDIR/include ?
>> 
>> Reason I ask is I'm working on a molecular topology editor and I need access to do_top, and it would be really nice if it worked with an straight installed gromacs as apposed to one installed from src.
>> 
> 
> I have a mostly working code for this (x2top on steroids).
> What specifically are you doing?
> 
>> thanks--
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> 
> 
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
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