[gmx-users] #ifdef in *.rtp - is it possible ?

[Anton Feenstra]

Arturas wrote:

> Is there any suggestions then ?

Yes, at least for the parameters. If you use labels for these, you can 
put the ifdefs in your .itp file, something like:

--in .rtp:--
[ HEME ]
   ...
  [ bonds ]
    1  2  bt_switch
   ...

--in .itp or .top:--
   #ifdef THIS
   #define bt_switch 2 0.134 1.45e5
   #endif
   #ifdef THAT
   #define bt_switch 3 0.431 2.01e5
   #endif

(the parameters come from some dusty, dark crevices of my brain. They 
are guaranteed to be fit for no purpose whatsoever... ;-)

If the number of atoms and/or connectivity change, you'll have to do 
with separate building blocks in the .rtp, as David suggested.


-- 
Groetjes,

Anton

* NOTE: New Phone & Fax numbers (below) *

  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
|_____________|_______________________________________________________|