[gmx-users] position and distance restraining

[Mark Abraham]

jayant james wrote:
> Hi!
> During simulations for distance restraints to kick in, is it necessary 
> to specify disre = simple even after it is defined as DDISRES in the 
> pr.mdp file?
> Thanks
> Jayant
> 
> 
> 
> Ititle               =  
> cpp               =  /usr/bin/cpp
> define           =  -DDISRES -DPOSRES
> . .
> . .
> . .
> 

Probably. You will be able to see from the .log file what is happening, 
so try a small calc and see.

If you don't understand what -DDISRES is doing, check out 
http://wiki.gromacs.org/index.php/include_file_mechanism

Mark