[gmx-users] process_top

[Anton Feenstra]

On 23-09-14 17:50, Joshua Carr wrote:
> Hi Anton,
>
> I did some extra searching and have only been able to find a short
> (single-sentence) description of what the program is meant to do.
>
> I have already made considerable progress on writing my own program to
> handle what I meant to use yours for, so don't worry too much about
> this. If you have the answer to my questions ready at hand, I'd still
> appreciate it, but if it will require any amount of testing or
> re-investigation of the code, feel free to ignore them.

It's been really long time since I used the script. What I remember is 
that you first need to run cpp manuall, in the same way that grompp does 
it. This also resolves the calls to included itp files. This can also be 
obtained by using grompp -pp. You can then feed that processed.top file 
to my script. It was used on one of the older gromacs forcefields, so it 
is well possible that on newer forcefields not all of the relevant terms 
get processed, so please proceed with care. I'm cc-ing the gmx-users 
list for archiving.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | IBIVU/Bioinformatics - Vrije Universiteit Amsterdam   |
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| \_/ \_/ | | | Tel +31 20 59 87783 - Fax +31 20 59 87653 - Room P136 |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "Carry Me Away" (Motors)                              |
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