[gmx-developers] constraints

[Erik Lindahl]

On Wednesday, July 23, 2003, at 07:00 AM, Lakshmi Padmavathi wrote:

> Dear gromacs developers,
>
>  
>
>      I would like to ask a question regarding the distance 
> constraints. Is it possible in gromacs to constraint the distance 
> between two amino acids of a protein structure?
>
>  

An amino acid isn't a pointlike particle, so it's a bit more 
complicated than that. A constraint is 100% hard - you probably want to 
use a (possibly quite hard) restraint. You can:

1. Put distance restraints between any atoms
2. Put distance restraints between groups of atoms using the pull 
package
3. Put orientation restraints on a groups of atoms (though not between 
groups).

Cheers,

Erik
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