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Searched refs:gibbsdeltalam (Results 1 – 9 of 9) sorted by relevance

/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/
H A Dinputrec.h203 int gibbsdeltalam; member
H A Dinputrec.cpp534 PI("lmc-gibbsdelta", expand->gibbsdeltalam); in pr_expandedvals()
1230 …(fp, "inputrec->expandedvals->lmc-gibbsdelta", -1, expand1->gibbsdeltalam, expand2->gibbsdeltalam); in cmp_expandedvals()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dexpanded.cpp916 if (expand->gibbsdeltalam < 0) in ChooseNewLambda()
923 minfep = fep_state - expand->gibbsdeltalam; in ChooseNewLambda()
924 maxfep = fep_state + expand->gibbsdeltalam; in ChooseNewLambda()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/
H A Dexpanded.cpp927 if (expand->gibbsdeltalam < 0) in ChooseNewLambda()
934 minfep = fep_state - expand->gibbsdeltalam; in ChooseNewLambda()
935 maxfep = fep_state + expand->gibbsdeltalam; in ChooseNewLambda()
H A Dexpanded.cpp.preplumed916 if (expand->gibbsdeltalam < 0)
923 minfep = fep_state - expand->gibbsdeltalam;
924 maxfep = fep_state + expand->gibbsdeltalam;
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/
H A Dexpanded.cpp927 if (expand->gibbsdeltalam < 0) in ChooseNewLambda()
934 minfep = fep_state - expand->gibbsdeltalam; in ChooseNewLambda()
935 maxfep = fep_state + expand->gibbsdeltalam; in ChooseNewLambda()
H A Dexpanded.cpp.preplumed916 if (expand->gibbsdeltalam < 0)
923 minfep = fep_state - expand->gibbsdeltalam;
924 maxfep = fep_state + expand->gibbsdeltalam;
/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/
H A Dtpxio.cpp418 serializer->doInt(&expand->gibbsdeltalam); in do_expandedvals()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/
H A Dreadir.cpp1848 expand->gibbsdeltalam = get_eint(inp, "lmc-gibbsdelta", -1, wi); in read_expandedparams()