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Hi @maxbonomi @GiovanniBussi @gtribello @carlocamilloni,
I have performed metadynamics simulations on RfaH-CTD transformation, referring to your tutorial:
https://www.plumed.org/doc-master/user-do…
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Hi OpenMM devs. I have a small question regarding the metadynamics simulation. I previously performed the metadynamics simulation but since the convergence of free energy was not satisfactory, I have …
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Hi Philipp,
I'd like to know the unites of the "kpush" and "alp" parameters in the $metadyn block. Are they mHartree (kpush) and Bohr^-1 (alp)? Many thanks.
Mostafa
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Hi all,
Using NAMD and Colvars, I have run Well tempered metadynamics simulation for my system and I have obtained the PMF as a function the collective variable which was biased (say CV1). Now I w…
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Hi, all,
I would like to suggest that "cv load" should not active:
if (after_restart) {
if (cvm::proxy->simulation_running()) {
cvm::real const jump2 = dist2(x, x_restart) / (width*wid…
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Hello
I am having problems running CREST 3.0 to sample constraint conformers from a Gaussian TS calculation in B3LYP-D3/6-31G(d,p) with THF as solvent. The conformer calculation converges slowly to…
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I have performed funnel metadynamics simulation using the Biosimspace. During ABFE calculation, I am a little bit confused.
As in the tutorial file "https://github.com/michellab/BioSimSpaceTutorials/…
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Unfortunately the block averaging analysis method in the metadynamics module is not implemented correctly. I will fix the implementation at some point in the next few weeks
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Hi,
I am currently trying to set up a PBMetaD simulation with multiple walkers with plumed and OpenMM. While I manage to start multiple PBMetaD simulations with MPI, I am struggling with figuring o…
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I have an initial implementation of metadynamics that I'd love to get feedback on (especially from @msultan). It's still only very slightly tested, and there are more features I want to add, but it's…