Introduce explicit parameters for gapsys-sc.

[alexxy/gromacs.git] / src / gromacs / mdtypes / inputrec.h

diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h
index aa40d516f0845866e82303c5193238e30a1ddaca..404d486821de04b0195bae87c7f834cd1d7d12ae 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.h
+++ b/src/gromacs/mdtypes/inputrec.h
@@ -145,6 +145,12 @@ struct t_lambda
     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 scScaleLinpointLJGapsys = 0.85;
+    //! scale for the linearization point for the coulomb interaction with gapsys soft-core
+    real scScaleLinpointQGapsys = 0.3;
+    //! lower bound for c12/c6 in gapsys soft-core
+    real scSigmaLJGapsys = 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