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

[Low Soo Mei]

Thank you Mark!  I had not noticed, since at this point in time I had 
only wanted to choose one of the three conditions i.e. not more than one 
at the same time.  But your advice will come in useful for other MD 
runs.  Thanks again.

Cheers,
Soo Mei

gmx-users-request at gromacs.org wrote:
> Message: 1
> Date: Mon, 28 Apr 2008 18:11:22 +1000
> From: Mark Abraham <Mark.Abraham at anu.edu.au>
> Subject: Re: [gmx-users] syntax for switching between multiple
> 	position	restraint .itp in the .top file
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <481586AA.6000808 at anu.edu.au>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> 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"
>>     
>
> Apart from needing #endif directives, the logic behind these two forms 
> is probably different. The first form allows you to set none, one or 
> several of the conditions to occur, whereas the second form allows only 
> the first condition identified as true to occur. Which you want is for 
> you to judge.
>
> Mark
>
>
>   
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