efptFEP, efptMASS, efptCOUL, efptVDW, efptBONDED, efptRESTRAINT, efptTEMPERATURE, efptNR
};
+/* Printing the energy to the free energy dhdl file. YES is an alias to TOTAL, and
+ * will be converted in readir, so we never have to account for it in code.
+ */
+enum {
+ edHdLPrintEnergyNO, edHdLPrintEnergyTOTAL, edHdLPrintEnergyPOTENTIAL, edHdLPrintEnergyYES, edHdLPrintEnergyNR
+};
+
/* How the lambda weights are calculated:
elamstatsMETROPOLIS = using the metropolis criteria
elamstatsBARKER = using the Barker critera for transition weights - also called unoptimized Bennett
/* flat-bottom posres geometries */
enum {
efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
- efbposresNR
+ efbposresCYLINDERX, efbposresCYLINDERY, efbposresCYLINDERZ, efbposresNR
};
enum {
GMX_NBKERNEL_VDW_LENNARDJONES,
GMX_NBKERNEL_VDW_BUCKINGHAM,
GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
+ GMX_NBKERNEL_VDW_LJEWALD,
GMX_NBKERNEL_VDW_NR
};
/* Types of interactions inside the neighborlist