Add decoupling option for moving restraints #485
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Now ready for prime time! |
giacomofiorin
approved these changes
Sep 2, 2022
src/colvarbias_restraint.cpp
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| if ((get_keyval(conf, "targetForceExponent", lambda_exp, lambda_exp, parse_deprecated) | ||
| || get_keyval(conf, "lambdaExponent", lambda_exp, lambda_exp)) | ||
| && !b_chg_force_k) { | ||
| cvm::error("Error: cannot set lambdaExponent unless a changing force constant is active.\n"); |
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Use COLVARS_INPUT_ERROR here.
| if (get_keyval(conf, "targetForceConstant", target_force_k, target_force_k)) { | ||
| if (b_decoupling) { | ||
| cvm::error("Error: targetForceConstant may not be specified together with decoupling.\n"); | ||
| return COLVARS_ERROR; |
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Use COLVARS_INPUT_ERROR here.
useful for restraint free energy perturbation
in favor of better keyword lambdaExponent
giacomofiorin
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to Colvars/lammps
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May 17, 2023
This update consists exclusively of bugfixes or maintenance-related changes. The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS: - 532 Add XYZ trajectory reading feature Colvars/colvars#532 (@jhenin, @giacomofiorin) - 531 Delete objects quietly, unless explicitly requested via script (including VMD) Colvars/colvars#531 (@giacomofiorin) - 530 Append newline to log and error messages if not already present Colvars/colvars#530 (@giacomofiorin) - 528 Forward-declare OpenMP lock Colvars/colvars#528 (@giacomofiorin) - 527 Remove unneeded STL container Colvars/colvars#527 (@giacomofiorin) - 526 Allow collecting configuration files and strings before setting up interface Colvars/colvars#526 (@giacomofiorin, @jhenin) - 523 Fallback to linearCombination when customFunction is missing in customColvar Colvars/colvars#523 (@HanatoK, @giacomofiorin) - 522 Use iostream::fail() to check for I/O error Colvars/colvars#522 (@jhenin) - 520 Fix ref count Colvars/colvars#520 (@giacomofiorin) - 513 Set target temperature through a common code path Colvars/colvars#513 (@giacomofiorin, @jhenin) - 509 Safer detection of Windows with recent Microsoft Visual Studio versions Colvars/colvars#509 (@akohlmey) - 508 Update LAMMPS patching method to reflect Lepton availability Colvars/colvars#508 (@giacomofiorin) - 497 Increase the precision of write_multicol Colvars/colvars#497 (@HanatoK) - 496 Only perform MTS automatic enable/disable for timeStepFactor > 1 Colvars/colvars#496 (@giacomofiorin) - 493 Remove unused branch of quaternion input function Colvars/colvars#493 (@giacomofiorin) - 489 Ensure there are spaces between the fields in the header Colvars/colvars#489 (@HanatoK) - 487 Use map of output streams, and return references to its elements Colvars/colvars#487 (@giacomofiorin, @jhenin) - 486 Remember first step of moving restraint Colvars/colvars#486 (@jhenin) - 485 Add decoupling option for moving restraints Colvars/colvars#485 (@jhenin) - 483 Update Lepton via patching procedure Colvars/colvars#483 (@giacomofiorin) - 481 Make file-reading operations of input data abstractable Colvars/colvars#481 (@giacomofiorin) Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
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useful for restraint free energy perturbation: only efficient use of targetForceExponent.
In the process, the keyword targetForceExponent, which was found by users to be extremely confusing, was renamed lambdaExponent. The old keyword is still parsed with the parse_deprecated mode. The doc is updated accordingly.
Closes #353