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(parent: a1330f8) | patch
Disable awh-potential=convolved when using AWH with pull and FEP
authorMagnus Lundborg <magnus.lundborg@scilifelab.se>
Tue, 2 Mar 2021 06:04:16 +0000 (06:04 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 2 Mar 2021 06:04:16 +0000 (06:04 +0000)
commit62e69e247929952691e522eb31a7fc813e3d3f36
tree8ea8545ef429eeb46a69d197e920b22479f5d3a3tree | snapshot
parenta1330f89b529c0b119636648deed23fa958d344fcommit | diff
Disable awh-potential=convolved when using AWH with pull and FEP

The combination of a convolved potential along a pull dimension
with the umbrella potential that is used along the FEP lambda
dimension does not work.

Fixes: #3946.
21 files changed:
docs/release-notes/2021/2021.1.rst diff | blob | history
docs/user-guide/mdp-options.rst diff | blob | history
src/gromacs/applied_forces/awh/bias.cpp diff | blob | history
src/gromacs/applied_forces/awh/biasstate.cpp diff | blob | history
src/gromacs/applied_forces/awh/biasstate.h diff | blob | history
src/gromacs/applied_forces/awh/read_params.cpp diff | blob | history
src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_2.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_3.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_4.xml [deleted file] blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5.xml [deleted file] blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_6.xml [deleted file] blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_7.xml [deleted file] blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_0.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_1.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_2.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_3.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_4.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_6.xml diff | blob | history
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_7.xml diff | blob | history
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