int ngtc = 0;
//! Number of of Nose-Hoover chains per group
int nhchainlength = 0;
+ //! Number of Accelerate groups
+ int ngacc;
//! Number of Freeze groups
int ngfrz = 0;
//! Number of Energy groups
real** anneal_temp = nullptr;
//! Tau coupling time
real* tau_t = nullptr;
+ //! Acceleration per group
+ rvec* acceleration = nullptr;
//! Whether the group will be frozen in each direction
ivec* nFreeze = nullptr;
//! Exclusions/tables of energy group pairs
real sc_sigma_min = 0;
//! Use softcore for the coulomb portion as well (default FALSE)
bool bScCoul = false;
+ //! The specific soft-core function to use
+ SoftcoreType softcoreFunction = SoftcoreType::Beutler;
+ //! scale for the linearization point for the vdw interaction with gapsys soft-core
+ real scGapsysScaleLinpointLJ = 0.85;
+ //! scale for the linearization point for the coulomb interaction with gapsys soft-core
+ real scGapsysScaleLinpointQ = 0.3;
+ //! lower bound for c12/c6 in gapsys soft-core
+ real scGapsysSigmaLJ = 0.3;
//! Whether to print the dvdl term associated with this term; if it is not specified as separate, it is lumped with the FEP term
gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, bool> separate_dvdl;
//! Whether to write a separate dhdl.xvg file note: NOT a gmx_bool, but an enum
bool bAdress = false;
//! Whether twin-range scheme is active - always false if a valid .tpr was read
bool useTwinRange = false;
- //! Whether we have constant acceleration - removed in GROMACS 2022
+ //! Whether we have constant acceleration
bool useConstantAcceleration = false;
//! KVT object that contains input parameters converted to the new style.