:issue:`3943`
+Running AWH with a convolved potential and an FEP dimension gives wrong results.
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+The output PMF is wrong when using awh-potential = convolved with a
+pull dimension combined with an FEP dimension. The FEP dimension
+always uses an umbrella potential and the combination does not work
+properly. This has been disabled in grompp.
+
+:issue:`3946`
+
Fixes for ``gmx`` tools
^^^^^^^^^^^^^^^^^^^^^^^
The applied biasing potential is the convolution of the bias function and a
set of harmonic umbrella potentials (see :mdp-value:`awh-potential=umbrella` below). This results
in a smooth potential function and force. The resolution of the potential is set
- by the force constant of each umbrella, see :mdp:`awh1-dim1-force-constant`.
+ by the force constant of each umbrella, see :mdp:`awh1-dim1-force-constant`. This option is not
+ compatible with using the free energy lambda state as an AWH reaction coordinate.
.. mdp-value:: umbrella
using Monte-Carlo sampling. The force constant is set with
:mdp:`awh1-dim1-force-constant`. The umbrella location
is sampled using Monte-Carlo every :mdp:`awh-nstsample` steps.
- There are no advantages to using an umbrella.
- This option is mainly for comparison and testing purposes.
+ This is option is required when using the free energy lambda state as an AWH reaction coordinate.
+ Apart from that, this option is mainly for comparison
+ and testing purposes as there are no advantages to using an umbrella.
.. mdp:: awh-share-multisim
The lambda states to use are specified by :mdp:`fep-lambdas`, :mdp:`vdw-lambdas`,
:mdp:`coul-lambdas` etc. This is not compatible with delta-lambda. It also requires
calc-lambda-neighbors to be -1. With multiple time-stepping, AWH should
- be in the slow level.
+ be in the slow level. This option requires :mdp-value:`awh-potential=umbrella`.
.. mdp:: awh1-dim1-coord-index
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2015,2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
"The step number is negative which is not supported by the AWH code."));
}
+ GMX_RELEASE_ASSERT(!(params_.convolveForce && grid_.hasLambdaAxis()),
+ "When using AWH to sample an FEP lambda dimension the AWH potential cannot "
+ "be convolved.");
+
state_.setCoordValue(grid_, coordValue);
std::vector<double, AlignedAllocator<double>>& probWeightNeighbor = alignedTempWorkSpace_;
state_.sampleCoordAndPmf(dimParams_, grid_, probWeightNeighbor, convolvedBias);
}
- /* Set the umbrella grid point (for the lambda axis) to the
- * current grid point. */
- if (params_.convolveForce && grid_.hasLambdaAxis())
- {
- state_.setUmbrellaGridpointToGridpoint();
- }
}
/* Set the bias force and get the potential contribution from this bias.
*/
if (moveUmbrella)
{
- const bool onlySampleUmbrellaGridpoint = false;
- double newPotential = state_.moveUmbrella(dimParams_, grid_, probWeightNeighbor,
- neighborLambdaDhdl, biasForce_, step, seed,
- params_.biasIndex, onlySampleUmbrellaGridpoint);
- *potentialJump = newPotential - potential;
+ double newPotential =
+ state_.moveUmbrella(dimParams_, grid_, probWeightNeighbor, neighborLambdaDhdl,
+ biasForce_, step, seed, params_.biasIndex);
+ *potentialJump = newPotential - potential;
}
}
*potentialJump = newPotential - potential;
}
}
- /* If there is a lambda axis it is still controlled using an umbrella even if the force
- * is convolved in the other dimensions. */
- if (moveUmbrella && params_.convolveForce && grid_.hasLambdaAxis())
- {
- const bool onlySampleUmbrellaGridpoint = true;
- state_.moveUmbrella(dimParams_, grid_, probWeightNeighbor, neighborLambdaDhdl, biasForce_,
- step, seed, params_.biasIndex, onlySampleUmbrellaGridpoint);
- }
/* Return the potential. */
*awhPotential = potential;
gmx::ArrayRef<double> biasForce,
int64_t step,
int64_t seed,
- int indexSeed,
- bool onlySampleUmbrellaGridpoint)
+ int indexSeed)
{
/* Generate and set a new coordinate reference value */
coordState_.sampleUmbrellaGridpoint(grid, coordState_.gridpointIndex(), probWeightNeighbor,
step, seed, indexSeed);
- if (onlySampleUmbrellaGridpoint)
- {
- return 0;
- }
-
std::vector<double> newForce(dimParams.size());
double newPotential = calcUmbrellaForceAndPotential(
dimParams, grid, coordState_.umbrellaGridpoint(), neighborLambdaDhdl, newForce);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2015,2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* \param[in] step Step number, needed for the random number generator.
* \param[in] seed Random seed.
* \param[in] indexSeed Second random seed, should be the bias Index.
- * \param[in] onlySampleUmbrellaGridpoint Only sample the umbrella gridpoint without calculating
- * force and potential.
* \returns the new potential value.
*/
double moveUmbrella(const std::vector<DimParams>& dimParams,
gmx::ArrayRef<double> biasForce,
int64_t step,
int64_t seed,
- int indexSeed,
- bool onlySampleUmbrellaGridpoint);
+ int indexSeed);
private:
/*! \brief
}
}
- if (haveFepLambdaDim && awhParams->nstSampleCoord % ir->nstcalcenergy != 0)
+ if (haveFepLambdaDim)
{
- opt = "awh-nstsample";
- auto message = formatString(
- "%s (%d) should be a multiple of nstcalcenergy (%d) when using AWH for sampling an "
- "FEP lambda dimension",
- opt.c_str(), awhParams->nstSampleCoord, ir->nstcalcenergy);
- warning_error(wi, message);
+ if (awhParams->nstSampleCoord % ir->nstcalcenergy != 0)
+ {
+ opt = "awh-nstsample";
+ auto message = formatString(
+ "%s (%d) should be a multiple of nstcalcenergy (%d) when using AWH for "
+ "sampling an FEP lambda dimension",
+ opt.c_str(), awhParams->nstSampleCoord, ir->nstcalcenergy);
+ warning_error(wi, message);
+ }
+ if (awhParams->ePotential != eawhpotentialUMBRELLA)
+ {
+ opt = "awh-potential";
+ auto message = formatString(
+ "%s (%s) must be set to %s when using AWH for sampling an FEP lambda dimension",
+ opt.c_str(), eawhpotential_names[awhParams->ePotential],
+ eawhpotential_names[eawhpotentialUMBRELLA]);
+ warning_error(wi, message);
+ }
}
/* Do a final consistency check before returning */
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* eawhgrowth:
* eawhgrowthLINEAR: final, normal update phase
* ewahgrowthEXP_LINEAR: intial phase, updated size is constant
- * eawhpotential (test both, but for the FEP lambda state dimension MC will in practice be used,
- * except that eawhpotentialCONVOLVED also gives a potential output):
- * eawhpotentialUMBRELLA: MC on lambda state
- * eawhpotentialCONVOLVED: MD on a convolved potential landscape (falling back to MC on lambda state)
+ * eawhpotential (test only eawhpotentialUMBRELLA (MC) for FEP lambda dimensions)
* disableUpdateSkips (should not affect the results):
* BiasParams::DisableUpdateSkips::yes: update the point state for every sample
* BiasParams::DisableUpdateSkips::no: update the point state at an interval > 1 sample
INSTANTIATE_TEST_CASE_P(WithParameters,
BiasFepLambdaStateTest,
::testing::Combine(::testing::Values(eawhgrowthLINEAR, eawhgrowthEXP_LINEAR),
- ::testing::Values(eawhpotentialUMBRELLA, eawhpotentialCONVOLVED),
+ ::testing::Values(eawhpotentialUMBRELLA),
::testing::Values(BiasParams::DisableUpdateSkips::yes,
BiasParams::DisableUpdateSkips::no)));
TEST(BiasFepLambdaStateTest, DetectsCovering)
{
const AwhFepLambdaStateTestParameters params =
- getAwhFepLambdaTestParameters(eawhgrowthEXP_LINEAR, eawhpotentialCONVOLVED);
+ getAwhFepLambdaTestParameters(eawhgrowthEXP_LINEAR, eawhpotentialUMBRELLA);
const double mdTimeStep = 0.1;
<ReferenceData>
<Sequence Name="Properties">
<Int Name="Length">3</Int>
- <String>stage: final</String>
- <String>convolve forces: yes</String>
+ <String>stage: initial</String>
+ <String>convolve forces: no</String>
<String>skip updates: no</String>
</Sequence>
<Sequence Name="Force">
<Int Name="Length">501</Int>
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