Comments (1)
- Convergence looks fine. pmx analysis also gives a quantitative estimate for convergence
- Larger overlap of the work histograms corresponds to better convergence
- Two converged equilibrium FEP simulations at neighboring lambda windows should give similar work distributions to those that you have here
- I don't know what you mean with "present over the whole graph"
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Related Issues (20)
- IndexError: list index out of range HOT 2
- Error with Zn atom HOT 1
- Error in ligand_alchemy.py HOT 2
- develop branch - Multiple indentation errors
- Using pmx with parmed generated gromacs topologies HOT 4
- Gromacs 4.6 with an alternative soft-core function HOT 8
- Why does PMX ligandHybrid fail for this specific ligand? HOT 2
- Using hydrogen mass repartitioning and non-equilibrium FEP. HOT 14
- Controlling how many threads/cores are used when running PMX command line HOT 2
- Request to add branch
- Is it possible to run non-equilibrium FEP from pre-equilibrated end points? HOT 2
- Confusion in [ dihedrals ] section in hybrid topology HOT 1
- AttributeError: module 'configparser' has no attribute 'SafeConfigParser'. Did you mean: 'RawConfigParser'? HOT 3
- the calculation of transitions between ligands with different total charges HOT 2
- charmm36mut force field failed with Fatal error: Atom type ON2 (residue TPO) not found in atomtype database HOT 2
- add special ions
- Repartitioning dummy atom hydrogen mass HOT 3
- Hydrogen mapping HOT 2
- Add --no-mass-change flag to `atomMapping` script
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