Comments (3)
Option 2 sounds like the best approach. Even if the user supplies minimal neutralizing salt, it will still work fine as long as the same ion parameters are used, which we can add a sanity check for later.
When we convert this into an MCMC move down the road, we can reassess.
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Tagging @jchodera and @bas-rustenburg.
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Option 2 was implemented in PR #12. Closing.
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Related Issues (13)
- No arguments (such as 'delta_chem') should carry implicit units
- Cut release if code is sufficiently stable for trial production simulations
- Add sphinx docs
- Question on relaxation vs alchemical steps HOT 32
- ImportError: No module named mcmc_samplers HOT 1
- Cut a release corresponding to version of the code used for manuscript
- Bug in update_fractional_ion HOT 1
- swapper.work_add and swapper.work_rm HOT 2
- DHFR no swapping HOT 10
- Unstable saltswap simulations in octahedral solvent boxes
- Add travis testing HOT 11
- Migrate analysis and results to a separate repository HOT 2
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