Re: Setting integrator parameters for ABF

From: Giacomo Fiorin (
Date: Wed Jul 27 2011 - 14:10:17 CDT

Then I think you should be fine with 2 fs timestep, until the ABF forces on
those angles and dihedrals far exceed those from the force field, which I
don't think very likely.


On Wed, Jul 27, 2011 at 3:01 PM, Ajasja Ljubetič

> Which atoms define the colvars that you're forcing through ABF?
> I'm applying a 2D ABF to the ring of my spin label (angle and dihedral
> colvars). So only heavy atoms (C N and O).

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