Hi OpenMM! I am simulating an antiparallel beta sheet that likes to fall apart during equilibration. I need to prevent this. I am wondering if anyone on this forum has any advice for keeping the beta sheet together. I was thinking to use CustomNonbondedForce between a few particular atoms in the adj...

Ah. Okay, now I understand why it's limited to 3 CVs. Thank you!

Hi OpenMM! I want to do metadynamics over 4 collective variables (dihedral angles). I found the source code for OpenMM's metadynamics. It limits you to 3 CVs. However, It seems there is no real problem with extending the code to handle more CVs (I know it will be slower), I can simply edit this snip...

Hi OpenMM, Is there a way to remove a custom force from a system once it's added or do I have to create a new system and simulation object? Alternatively, is there a way to modify the parameters of a force, for example between two bonds BondForce, after it's added to the system? I have an applicatio...

Hi! I was wondering how sensitive metadynamics runs are in your experience to the initial biasFactor, height, and frequency parameters passed to Metadynamics? What if you don't really know the deltaG of the process of interest at all? Presumably metadynamics should converge to the correct free energ...

Thank you! Is the current metadynamics release stable?

I am also interested in up-to-date example metadynamics scripts.

Hi! I am trying to get information on metadynamics in OpenMM but the documentation website doesn't seem to open correctly (http://docs.openmm.org/latest/api-python/generated/simtk.openmm.app.metadynamics.Metadynamics.html). Is metadynamics still a part of openmm and where can I get more information ...

Got it, thanks!

Thank you! I was also wondering if AMOEBA outputs atomic polarizability tensors as well as dipoles, and are those constants in the AMOEBA model?