[gmx-users] cyclic peptide: adding constraints

Mark Abraham Mark.Abraham at anu.edu.au
Mon Oct 30 13:25:13 CET 2006

Giacomo Bastianelli wrote:
> Dear Gromac's users,
> since I had several problems trying to setting up a cyclic version
> of my protein (tried editing topology and modifing the specbond.dat file),
> I was wondering if it could be possible to add a constraint between
> the N-term and C-term of my protein in a way to simulate my peptide
> bond.

Yes, they're called "distance restraints" and there's a description in 
the manual.


More information about the gromacs.org_gmx-users mailing list