[gmx-users] Potential energy surface

[Pedro Alexandre Lapido Loureiro]

Hi,

I want to calculate a potential energy surface (potential energy as a function
of a dihedral angle) using GROMOS96 forcefield for comparison with QM
calculations.
In order to do this I must "freeze" this dihedral in several positions and
energy minimize.
The "best" way of doing that would be to use angle restraints? Wouldn`t it
interfere with the potential energy value obtained after the minimization?

Regards,

Pedro. 



--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil