#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pulling/pull.h"
#include "gromacs/random/seed.h"
+#include "gromacs/topology/mtop_util.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
const char* eawhpotential_names[eawhpotentialNR + 1] = { "convolved", "umbrella", nullptr };
-const char* eawhcoordprovider_names[eawhcoordproviderNR + 1] = { "pull", nullptr };
+const char* eawhcoordprovider_names[eawhcoordproviderNR + 1] = { "pull", "fep-lambda", nullptr };
+
+namespace
+{
+/*! \brief
+ * Check the parameters of an AWH bias pull dimension.
+ *
+ * \param[in] prefix Prefix for dimension parameters.
+ * \param[in,out] dimParams AWH dimensional parameters.
+ * \param[in] pull_params Pull parameters.
+ * \param[in,out] wi Struct for bookeeping warnings.
+ */
+void checkPullDimParams(const std::string& prefix,
+ AwhDimParams* dimParams,
+ const pull_params_t* pull_params,
+ warninp_t wi)
+{
+ if (dimParams->coordIndex < 0)
+ {
+ gmx_fatal(FARGS,
+ "Failed to read a valid coordinate index for %s-coord-index. "
+ "Note that the pull coordinate indexing starts at 1.",
+ prefix.c_str());
+ }
+ if (dimParams->coordIndex >= pull_params->ncoord)
+ {
+ gmx_fatal(FARGS,
+ "The given AWH coordinate index (%d) is larger than the number of pull "
+ "coordinates (%d)",
+ dimParams->coordIndex + 1, pull_params->ncoord);
+ }
+ if (pull_params->coord[dimParams->coordIndex].rate != 0)
+ {
+ auto message = formatString(
+ "Setting pull-coord%d-rate (%g) is incompatible with AWH biasing this coordinate",
+ dimParams->coordIndex + 1, pull_params->coord[dimParams->coordIndex].rate);
+ warning_error(wi, message);
+ }
+
+ if (gmx_within_tol(dimParams->end - dimParams->origin, 0, GMX_REAL_EPS))
+ {
+ auto message = formatString(
+ "The given interval length given by %s-start (%g) and %s-end (%g) is zero. "
+ "This will result in only one point along this axis in the coordinate value grid.",
+ prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end);
+ warning(wi, message);
+ }
+
+ if (dimParams->forceConstant <= 0)
+ {
+ warning_error(wi, "The force AWH bias force constant should be > 0");
+ }
+
+ /* Grid params for each axis */
+ int eGeom = pull_params->coord[dimParams->coordIndex].eGeom;
+
+ /* Check that the requested interval is in allowed range */
+ if (eGeom == epullgDIST)
+ {
+ if (dimParams->origin < 0 || dimParams->end < 0)
+ {
+ gmx_fatal(FARGS,
+ "%s-start (%g) or %s-end (%g) set to a negative value. With pull "
+ "geometry distance coordinate values are non-negative. "
+ "Perhaps you want to use geometry %s instead?",
+ prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end,
+ EPULLGEOM(epullgDIR));
+ }
+ }
+ else if (eGeom == epullgANGLE || eGeom == epullgANGLEAXIS)
+ {
+ if (dimParams->origin < 0 || dimParams->end > 180)
+ {
+ gmx_fatal(FARGS,
+ "%s-start (%g) and %s-end (%g) are outside of the allowed range "
+ "0 to 180 deg for pull geometries %s and %s ",
+ prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end,
+ EPULLGEOM(epullgANGLE), EPULLGEOM(epullgANGLEAXIS));
+ }
+ }
+ else if (eGeom == epullgDIHEDRAL)
+ {
+ if (dimParams->origin < -180 || dimParams->end > 180)
+ {
+ gmx_fatal(FARGS,
+ "%s-start (%g) and %s-end (%g) are outside of the allowed range "
+ "-180 to 180 deg for pull geometry %s. ",
+ prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end,
+ EPULLGEOM(epullgDIHEDRAL));
+ }
+ }
+}
+
+/*! \brief
+ * Check parameters of an AWH bias in a free energy lambda state dimension.
+ *
+ * \param[in] prefix Prefix for dimension parameters.
+ * \param[in,out] dimParams AWH dimensional parameters.
+ * \param[in] lambdaParams The free energy lambda related parameters.
+ * \param[in] efep This is the type of FEP calculation (efep enumerator).
+ * \param[in,out] wi Struct for bookeeping warnings.
+ */
+void checkFepLambdaDimParams(const std::string& prefix,
+ const AwhDimParams* dimParams,
+ const t_lambda* lambdaParams,
+ const int efep,
+ warninp_t wi)
+{
+ std::string opt;
+
+ if (!lambdaParams)
+ {
+ gmx_fatal(FARGS,
+ "There must be free energy input if using AWH to steer the free energy lambda "
+ "state.");
+ }
+
+ if (lambdaParams->lambda_neighbors != -1)
+ {
+ gmx_fatal(FARGS,
+ "When running AWH coupled to the free energy lambda state all lambda states "
+ "should be used as neighbors in order to get correct probabilities, i.e. "
+ "calc-lambda-neighbors (%d) must be %d.",
+ lambdaParams->lambda_neighbors, -1);
+ }
+
+ if (efep == efepSLOWGROWTH || lambdaParams->delta_lambda != 0)
+ {
+ gmx_fatal(FARGS,
+ "AWH coupled to the free energy lambda state is not compatible with slow-growth "
+ "and delta-lambda must be 0.");
+ }
+
+ if (efep == efepEXPANDED)
+ {
+ gmx_fatal(FARGS,
+ "AWH is not treated like other expanded ensemble methods. Do not use expanded.");
+ }
+
+ if (dimParams->origin < 0)
+ {
+ opt = prefix + "-start";
+ gmx_fatal(FARGS,
+ "When running AWH coupled to the free energy lambda state the lower lambda state "
+ "for AWH, %s (%.0f), must be >= 0.",
+ opt.c_str(), dimParams->origin);
+ }
+ if (dimParams->end >= lambdaParams->n_lambda)
+ {
+ opt = prefix + "-end";
+ gmx_fatal(FARGS,
+ "When running AWH coupled to the free energy lambda state the upper lambda state "
+ "for AWH, %s (%.0f), must be < n_lambda (%d).",
+ opt.c_str(), dimParams->origin, lambdaParams->n_lambda);
+ }
+ if (gmx_within_tol(dimParams->end - dimParams->origin, 0, GMX_REAL_EPS))
+ {
+ auto message = formatString(
+ "The given interval length given by %s-start (%g) and %s-end (%g) is zero. "
+ "This will result in only one lambda point along this free energy lambda state "
+ "axis in the coordinate value grid.",
+ prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end);
+ warning(wi, message);
+ }
+
+ if (dimParams->forceConstant != 0)
+ {
+ warning_error(
+ wi,
+ "The force AWH bias force constant is not used with free energy lambda state as "
+ "coordinate provider.");
+ }
+}
+
+/*! \brief
+ * Check that AWH FEP is not combined with incompatible decoupling.
+ *
+ * \param[in] mtop System topology.
+ * \param[in,out] wi Struct for bookeeping warnings.
+ */
+void checkFepLambdaDimDecouplingConsistency(const gmx_mtop_t& mtop, warninp_t wi)
+{
+ if (haveFepPerturbedMasses(mtop))
+ {
+ warning(wi,
+ "Masses may not be perturbed when using the free energy lambda state as AWH "
+ "coordinate provider. If you are using fep-lambdas to specify lambda states "
+ "make sure that you also specify mass-lambdas without perturbation.");
+ }
+ if (havePerturbedConstraints(mtop))
+ {
+ warning(wi,
+ "Constraints may not be perturbed when using the free energy lambda state as AWH "
+ "coordinate provider. If you are using fep-lambdas to specify lambda states "
+ "make sure that you also specify mass-lambdas without perturbation.");
+ }
+}
/*! \brief
* Read parameters of an AWH bias dimension.
* \param[in,out] wi Struct for bookeeping warnings.
* \param[in] bComment True if comments should be printed.
*/
-static void readDimParams(std::vector<t_inpfile>* inp,
- const std::string& prefix,
- AwhDimParams* dimParams,
- warninp_t wi,
- bool bComment)
+void readDimParams(std::vector<t_inpfile>* inp,
+ const std::string& prefix,
+ AwhDimParams* dimParams,
+ warninp_t wi,
+ bool bComment)
{
std::string opt;
if (bComment)
{
printStringNoNewline(
- inp, "The provider of the reaction coordinate, currently only pull is supported");
+ inp,
+ "The provider of the reaction coordinate, "
+ "currently only 'pull' and 'fep-lambda' (free energy lambda state) is supported");
}
-
opt = prefix + "-coord-provider";
dimParams->eCoordProvider = get_eeenum(inp, opt, eawhcoordprovider_names, wi);
opt = prefix + "-coord-index";
int coordIndexInput;
coordIndexInput = get_eint(inp, opt, 1, wi);
- if (coordIndexInput < 1)
- {
- gmx_fatal(FARGS,
- "Failed to read a valid coordinate index for %s. "
- "Note that the pull coordinate indexing starts at 1.",
- opt.c_str());
- }
/* The pull coordinate indices start at 1 in the input file, at 0 internally */
dimParams->coordIndex = coordIndexInput - 1;
{
printStringNoNewline(inp, "Start and end values for each coordinate dimension");
}
-
opt = prefix + "-start";
dimParams->origin = get_ereal(inp, opt, 0., wi);
-
- opt = prefix + "-end";
- dimParams->end = get_ereal(inp, opt, 0., wi);
+ opt = prefix + "-end";
+ dimParams->end = get_ereal(inp, opt, 0., wi);
if (bComment)
{
if (bComment)
{
- printStringNoNewline(inp, "Estimated diffusion constant (nm^2/ps or rad^2/ps)");
+ printStringNoNewline(inp, "Estimated diffusion constant (nm^2/ps, rad^2/ps or ps^-1)");
}
opt = prefix + "-diffusion";
dimParams->diffusion = get_ereal(inp, opt, 0, wi);
{
printStringNoNewline(inp,
"Diameter that needs to be sampled around a point before it is "
- "considered covered.");
+ "considered covered. In FEP dimensions the cover diameter is "
+ "specified in lambda states.");
}
opt = prefix + "-cover-diameter";
dimParams->coverDiameter = get_ereal(inp, opt, 0, wi);
*
* \param[in] prefix Prefix for dimension parameters.
* \param[in,out] dimParams AWH dimensional parameters.
- * \param[in] pull_params Pull parameters.
+ * \param[in] ir Input parameter struct.
* \param[in,out] wi Struct for bookeeping warnings.
*/
-static void checkDimParams(const std::string& prefix,
- AwhDimParams* dimParams,
- const pull_params_t* pull_params,
- warninp_t wi)
+void checkDimParams(const std::string& prefix, AwhDimParams* dimParams, const t_inputrec* ir, warninp_t wi)
{
- std::string opt;
-
- /* The pull settings need to be consistent with the AWH settings */
- if (!(pull_params->coord[dimParams->coordIndex].eType == epullEXTERNAL))
- {
- gmx_fatal(FARGS, "AWH biasing can only be applied to pull type %s", EPULLTYPE(epullEXTERNAL));
- }
-
- if (dimParams->coordIndex >= pull_params->ncoord)
- {
- gmx_fatal(FARGS,
- "The given AWH coordinate index (%d) is larger than the number of pull "
- "coordinates (%d)",
- dimParams->coordIndex + 1, pull_params->ncoord);
- }
- if (pull_params->coord[dimParams->coordIndex].rate != 0)
- {
- auto message = formatString(
- "Setting pull-coord%d-rate (%g) is incompatible with AWH biasing this coordinate",
- dimParams->coordIndex + 1, pull_params->coord[dimParams->coordIndex].rate);
- warning_error(wi, message);
- }
-
- /* BiasGrid params for each axis */
- int eGeom = pull_params->coord[dimParams->coordIndex].eGeom;
-
- if (gmx_within_tol(dimParams->end - dimParams->origin, 0, GMX_REAL_EPS))
- {
- auto message = formatString(
- "The given interval length given by %s-start (%g) and %s-end (%g) is zero. "
- "This will result in only one point along this axis in the coordinate value grid.",
- prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end);
- warning(wi, message);
- }
- /* Check that the requested interval is in allowed range */
- if (eGeom == epullgDIST)
+ if (dimParams->eCoordProvider == eawhcoordproviderPULL)
{
- if (dimParams->origin < 0 || dimParams->end < 0)
+ if (!ir->bPull)
{
gmx_fatal(FARGS,
- "%s-start (%g) or %s-end (%g) set to a negative value. With pull geometry "
- "distance coordinate values are non-negative. "
- "Perhaps you want to use geometry %s instead?",
- prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end,
- EPULLGEOM(epullgDIR));
+ "AWH biasing along a pull dimension is only compatible with COM pulling "
+ "turned on");
}
+ checkPullDimParams(prefix, dimParams, ir->pull, wi);
}
- else if (eGeom == epullgANGLE || eGeom == epullgANGLEAXIS)
+ else if (dimParams->eCoordProvider == eawhcoordproviderFREE_ENERGY_LAMBDA)
{
- if (dimParams->origin < 0 || dimParams->end > 180)
+ if (ir->efep == efepNO)
{
gmx_fatal(FARGS,
- "%s-start (%g) and %s-end (%g) are outside of the allowed range 0 to 180 deg "
- "for pull geometries %s and %s ",
- prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end,
- EPULLGEOM(epullgANGLE), EPULLGEOM(epullgANGLEAXIS));
+ "AWH biasing along a free energy lambda state dimension is only compatible "
+ "with free energy turned on");
}
+ checkFepLambdaDimParams(prefix, dimParams, ir->fepvals, ir->efep, wi);
}
- else if (eGeom == epullgDIHEDRAL)
- {
- if (dimParams->origin < -180 || dimParams->end > 180)
- {
- gmx_fatal(FARGS,
- "%s-start (%g) and %s-end (%g) are outside of the allowed range -180 to 180 "
- "deg for pull geometry %s. ",
- prefix.c_str(), dimParams->origin, prefix.c_str(), dimParams->end,
- EPULLGEOM(epullgDIHEDRAL));
- }
- }
-
- opt = prefix + "-force-constant";
- if (dimParams->forceConstant <= 0)
- {
- warning_error(wi, "The force AWH bias force constant should be > 0");
- }
-
- opt = prefix + "-diffusion";
- if (dimParams->diffusion <= 0)
- {
- const double diffusion_default = 1e-5;
- auto message = formatString(
- "%s not explicitly set by user. You can choose to use a default "
- "value (%g nm^2/ps or rad^2/ps) but this may very well be "
- "non-optimal for your system!",
- opt.c_str(), diffusion_default);
- warning(wi, message);
- dimParams->diffusion = diffusion_default;
- }
-
- opt = prefix + "-cover-diameter";
- if (dimParams->coverDiameter < 0)
+ else
{
- gmx_fatal(FARGS, "%s (%g) cannot be negative.", opt.c_str(), dimParams->coverDiameter);
+ gmx_fatal(FARGS,
+ "AWH biasing can only be applied to pull and free energy lambda state "
+ "coordinates");
}
}
* \param[in] awhBiasParams AWH bias parameters.
* \param[in,out] wi Struct for bookkeeping warnings.
*/
-static void checkInputConsistencyAwhBias(const AwhBiasParams& awhBiasParams, warninp_t wi)
+void checkInputConsistencyAwhBias(const AwhBiasParams& awhBiasParams, warninp_t wi)
{
/* Covering diameter and sharing warning. */
for (int d = 0; d < awhBiasParams.ndim; d++)
* \param[in,out] wi Struct for bookeeping warnings.
* \param[in] bComment True if comments should be printed.
*/
-static void readBiasParams(std::vector<t_inpfile>* inp,
- AwhBiasParams* awhBiasParams,
- const std::string& prefix,
- warninp_t wi,
- bool bComment)
+void readBiasParams(std::vector<t_inpfile>* inp,
+ AwhBiasParams* awhBiasParams,
+ const std::string& prefix,
+ warninp_t wi,
+ bool bComment)
{
if (bComment)
{
* \param[in] ir Input parameter struct.
* \param[in,out] wi Struct for bookeeping warnings.
*/
-static void checkBiasParams(const AwhBiasParams* awhBiasParams,
- const std::string& prefix,
- const t_inputrec* ir,
- warninp_t wi)
+void checkBiasParams(const AwhBiasParams* awhBiasParams, const std::string& prefix, const t_inputrec* ir, warninp_t wi)
{
std::string opt = prefix + "-error-init";
if (awhBiasParams->errorInitial <= 0)
for (int d = 0; d < awhBiasParams->ndim; d++)
{
std::string prefixdim = prefix + formatString("-dim%d", d + 1);
- checkDimParams(prefixdim, &awhBiasParams->dimParams[d], ir->pull, wi);
+ checkDimParams(prefixdim, &awhBiasParams->dimParams[d], ir, wi);
}
/* Check consistencies here that cannot be checked at read time at a lower level. */
* \param[in] awhParams AWH parameters.
* \param[in,out] wi Struct for bookkeeping warnings.
*/
-static void checkInputConsistencyAwh(const AwhParams& awhParams, warninp_t wi)
+void checkInputConsistencyAwh(const AwhParams& awhParams, warninp_t wi)
{
/* Each pull coord can map to at most 1 AWH coord.
* Check that we have a shared bias when requesting multisim sharing.
{
for (int d1 = 0; d1 < awhBiasParams1.ndim; d1++)
{
+ if (awhBiasParams1.dimParams[d1].eCoordProvider == eawhcoordproviderFREE_ENERGY_LAMBDA)
+ {
+ continue;
+ }
const AwhBiasParams& awhBiasParams2 = awhParams.awhBiasParams[k2];
/* d1 is the reference dimension of the reference AWH. d2 is the dim index of the AWH to compare with. */
for (int d2 = 0; d2 < awhBiasParams2.ndim; d2++)
{
+ if (awhBiasParams2.dimParams[d2].eCoordProvider == eawhcoordproviderFREE_ENERGY_LAMBDA)
+ {
+ continue;
+ }
/* Give an error if (d1, k1) is different from (d2, k2) but the pull coordinate is the same */
if ((d1 != d2 || k1 != k2)
&& (awhBiasParams1.dimParams[d1].coordIndex == awhBiasParams2.dimParams[d2].coordIndex))
"this (yet)");
}
}
+} // namespace
AwhParams* readAwhParams(std::vector<t_inpfile>* inp, warninp_t wi)
{
{
std::string opt;
- if (!ir->bPull)
- {
- gmx_fatal(FARGS, "AWH biasing is only compatible with COM pulling turned on");
- }
-
opt = "awh-nstout";
if (awhParams->nstOut <= 0)
{
}
}
+/*! \brief
+ * Sets AWH parameters, for one AWH pull dimension.
+ *
+ * \param[in,out] dimParams AWH dimension parameters.
+ * \param[in] biasIndex The index of the bias containing this AWH pull dimension.
+ * \param[in] dimIndex The index of this AWH pull dimension.
+ * \param[in] pull_params Pull parameters.
+ * \param[in,out] pull_work Pull working struct to register AWH bias in.
+ * \param[in] pbc A pbc information structure.
+ * \param[in] compressibility Compressibility matrix for pressure coupling,
+ * pass all 0 without pressure coupling.
+ * \param[in,out] wi Struct for bookeeping warnings.
+ *
+ */
+static void setStateDependentAwhPullDimParams(AwhDimParams* dimParams,
+ const int biasIndex,
+ const int dimIndex,
+ const pull_params_t* pull_params,
+ pull_t* pull_work,
+ const t_pbc& pbc,
+ const tensor& compressibility,
+ warninp_t wi)
+{
+ const t_pull_coord& pullCoordParams = pull_params->coord[dimParams->coordIndex];
+
+ if (pullCoordParams.eGeom == epullgDIRPBC)
+ {
+ gmx_fatal(FARGS,
+ "AWH does not support pull geometry '%s'. "
+ "If the maximum distance between the groups is always "
+ "less than half the box size, "
+ "you can use geometry '%s' instead.",
+ EPULLGEOM(epullgDIRPBC), EPULLGEOM(epullgDIR));
+ }
+
+ dimParams->period = get_pull_coord_period(pullCoordParams, pbc, dimParams->end - dimParams->origin);
+ // We would like to check for scaling, but we don't have the full inputrec available here
+ if (dimParams->period > 0
+ && !(pullCoordParams.eGeom == epullgANGLE || pullCoordParams.eGeom == epullgDIHEDRAL))
+ {
+ bool coordIsScaled = false;
+ for (int d2 = 0; d2 < DIM; d2++)
+ {
+ if (pullCoordParams.vec[d2] != 0 && norm2(compressibility[d2]) != 0)
+ {
+ coordIsScaled = true;
+ }
+ }
+ if (coordIsScaled)
+ {
+ std::string mesg = gmx::formatString(
+ "AWH dimension %d of bias %d is periodic with pull geometry '%s', "
+ "while you should are applying pressure scaling to the "
+ "corresponding box vector, this is not supported.",
+ dimIndex + 1, biasIndex + 1, EPULLGEOM(pullCoordParams.eGeom));
+ warning(wi, mesg.c_str());
+ }
+ }
+
+ /* The initial coordinate value, converted to external user units. */
+ dimParams->coordValueInit = get_pull_coord_value(pull_work, dimParams->coordIndex, &pbc);
+
+ dimParams->coordValueInit *= pull_conversion_factor_internal2userinput(&pullCoordParams);
+}
+
void setStateDependentAwhParams(AwhParams* awhParams,
const pull_params_t* pull_params,
pull_t* pull_work,
PbcType pbcType,
const tensor& compressibility,
const t_grpopts* inputrecGroupOptions,
+ const real initLambda,
+ const gmx_mtop_t& mtop,
warninp_t wi)
{
/* The temperature is not really state depenendent but is not known
AwhBiasParams* awhBiasParams = &awhParams->awhBiasParams[k];
for (int d = 0; d < awhBiasParams->ndim; d++)
{
- AwhDimParams* dimParams = &awhBiasParams->dimParams[d];
- const t_pull_coord& pullCoordParams = pull_params->coord[dimParams->coordIndex];
-
- if (pullCoordParams.eGeom == epullgDIRPBC)
+ AwhDimParams* dimParams = &awhBiasParams->dimParams[d];
+ if (dimParams->eCoordProvider == eawhcoordproviderPULL)
{
- gmx_fatal(FARGS,
- "AWH does not support pull geometry '%s'. "
- "If the maximum distance between the groups is always less than half the "
- "box size, "
- "you can use geometry '%s' instead.",
- EPULLGEOM(epullgDIRPBC), EPULLGEOM(epullgDIR));
+ setStateDependentAwhPullDimParams(dimParams, k, d, pull_params, pull_work, pbc,
+ compressibility, wi);
}
-
- dimParams->period =
- get_pull_coord_period(pullCoordParams, pbc, dimParams->end - dimParams->origin);
- // We would like to check for scaling, but we don't have the full inputrec available here
- if (dimParams->period > 0
- && !(pullCoordParams.eGeom == epullgANGLE || pullCoordParams.eGeom == epullgDIHEDRAL))
+ else
{
- bool coordIsScaled = false;
- for (int d2 = 0; d2 < DIM; d2++)
- {
- if (pullCoordParams.vec[d2] != 0 && norm2(compressibility[d2]) != 0)
- {
- coordIsScaled = true;
- }
- }
- if (coordIsScaled)
- {
- std::string mesg = gmx::formatString(
- "AWH dimension %d of bias %d is periodic with pull geometry '%s', "
- "while you should are applying pressure scaling to the corresponding "
- "box vector, this is not supported.",
- d + 1, k + 1, EPULLGEOM(pullCoordParams.eGeom));
- warning(wi, mesg.c_str());
- }
+ dimParams->coordValueInit = initLambda;
+ checkFepLambdaDimDecouplingConsistency(mtop, wi);
}
-
- /* The initial coordinate value, converted to external user units. */
- dimParams->coordValueInit = get_pull_coord_value(pull_work, dimParams->coordIndex, &pbc);
-
- dimParams->coordValueInit *= pull_conversion_factor_internal2userinput(&pullCoordParams);
}
}
checkInputConsistencyInterval(awhParams, wi);
- /* Register AWH as external potential with pull to check consistency. */
+ /* Register AWH as external potential with pull (for AWH dimensions that use pull as
+ * reaction coordinate provider) to check consistency. */
Awh::registerAwhWithPull(*awhParams, pull_work);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff