[gmx-users] syntax for switching between multiple position restraint .itp in the .top file

[Yang Ye]

All #endif lines have gone missing although I guess where they should be 
placed. Each #if needs to be matched with one #endif.

Back to your question, it's a style matter but good style brings clarity 
and avoids mistakes.

For the first, in mdp file, the defined variable list grows as the stage 
change. So the user needs to know which ones to be included in different 
stages.
The second takes LIPID_ALL_POSRE as requirement for WATER_POSRE so it 
could prevent some degree of misuses.

I would prefer first one because it gives total control and thus 
flexiblity in the mdp file.

Regards,
Yang Ye

Low Soo Mei wrote:
> Hi gmx-users,
>
> If I use different position restraints during each stage of 
> minimization, should I separately write all my restraints in the same 
> .top file in this manner,
>
> #ifdef LIPID_ALL_POSRE
> #include "lipid_all_posre.itp"
>
> #ifdef WATER_POSRE
> #include "water_posre.itp"
>
> #ifdef LIPID_HEADGRP_POSRE
> #include "lipid_headgrp_posre.itp"
>
> or would it be possible for me to group all my restraints together in 
> the same .top file as a switch, (I'm also not sure if the syntax below 
> is correct in Gromacs),
>
> #ifdef LIPID_ALL_POSRE
> #include "lipid_all_posre.itp"
> #elseif WATER_POSRE
> #include "water_posre.itp"
> #else
> #include "lipid_headgroup_posre.itp"
>
>
> Thanks for your help in advance.
>
> Cheers,
> Soo Mei
>
>
> --------------------------------------------------
> Ms. Low Soo Mei
> Research Assistant
> Biomolecular Modelling and Design Group
> Bioinformatics Institute,
> 30 Biopolis Street, #07-01, Matrix,
> Singapore 138671
> Tel: +65-64788300 Fax: +65-64789047
> e-mail: lowsm at bii.a-star.edu.sg
>
> Biomolecular Modelling and Design Group's homepage:
> http://www.bii.a-star.edu.sg/research/bmad/bmad.php
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