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Lambda-ABF implementation for the NAMD interface #649

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Lambda-ABF implementation for the NAMD interface #649

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Commits on Oct 18, 2024

  1. First version of NAMD lambda-dynamics 

    Save pointer to NAMD Controller in proxy

this is necessary for accessing the Controller from threads other than 0

Simplify accelMD call

Use alch lambda value from state file

Dependencies updates and fixes

- distinguish f_cv_gradient and f_cv_apply_force
- rename external cvs "driven"
- fix bug where error messages were not informative for complex
dependency resolution failures

Lambda-dynamics improvements

- add total_force_current_step feature
- follow lambda value from back-end

Remove unused variables

Enable scriptedColvarforces in ABMD script

Allow scripted forces on external param

Print unscaled biasing force in MTS
    @jhenin
    jhenin committed Oct 18, 2024
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  2. Better dependency failure messages for toplevel

    @jhenin
    jhenin committed Oct 18, 2024
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  3. Fix classic ABF in Tinker-HP

    @jhenin
    jhenin committed Oct 18, 2024
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  4. Port ABF fix to TI bias 

    Select correct force bin on a per-colvar basis
    @jhenin
    jhenin committed Oct 18, 2024
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  5. Fix total_forces_same_step flag for LAMMPS 

    So far is was erroneously set to true, but its effects were not fully
implemented in ABF.
    @jhenin
    jhenin committed Oct 18, 2024
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  6. Update LAMMPS regression tests for TI/ABF fix

    @jhenin
    jhenin committed Oct 18, 2024
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  7. Fix parsing of white-space only blocks

    @jhenin
    jhenin committed Oct 18, 2024
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  8. NAMD doc for lambda-dynamics 

    [update-doc]
    @jhenin
    jhenin committed Oct 18, 2024
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  9. Finer choice of files to update in regtest script 

    removes spurious error messages
    @jhenin
    jhenin committed Oct 18, 2024
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  10. First step towards MTS support in lambda-dynamics

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    jhenin committed Oct 18, 2024
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  11. Regression test for lambda-ABF in NAMD 

    Had to force single-thread calculation to work around unreliable results on the singel timestep level
    @jhenin
    jhenin committed Oct 18, 2024
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  12. Doc improvements for NAMD/lambda-dyn

    @jhenin
    jhenin committed Oct 18, 2024
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