Home
last modified time | relevance | path

Searched refs:mc_temp (Results 1 – 11 of 11) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_control.F189 REAL(KIND=dp) :: mc_temp, rand, temperature local
201 CALL get_mc_par(mc_par, restart_file_name=restart_file_name, temperature=mc_temp, &
230 IF (ABS(temperature - mc_temp) .GT. 0.01E0_dp) THEN
234 WRITE (iw, *) 'Input file temperature =', mc_temp
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dmc_control.F190 REAL(KIND=dp) :: mc_temp, rand, temperature local
202 CALL get_mc_par(mc_par, restart_file_name=restart_file_name, temperature=mc_temp, &
231 IF (ABS(temperature - mc_temp) .GT. 0.01E0_dp) THEN
235 WRITE (iw, *) 'Input file temperature =', mc_temp
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/
H A Dinputrec.h215 real mc_temp; member
H A Dinputrec.cpp532 PR("mc-temperature", expand->mc_temp); in pr_expandedvals()
1256 cmp_real(fp, "inputrec->expandedvals->mc-temperature", -1, expand1->mc_temp, expand2->mc_temp, in cmp_expandedvals()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/
H A Dexpanded.cpp1417 / (expand->mc_temp * BOLTZ); in ExpandedEnsembleDynamics()
1481 bias /= expand->mc_temp * BOLTZ; in ExpandedEnsembleDynamics()
H A Dexpanded.cpp.preplumed1403 / (expand->mc_temp * BOLTZ);
1404 /* mc_temp is currently set to the system reft unless otherwise defined */
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/
H A Dexpanded.cpp1415 scaled_lamee[i] = enerd->foreignLambdaTerms.deltaH(i) / (expand->mc_temp * BOLTZ); in ExpandedEnsembleDynamics()
1479 bias /= expand->mc_temp * BOLTZ; in ExpandedEnsembleDynamics()
H A Dexpanded.cpp.preplumed1401 scaled_lamee[i] = enerd->foreignLambdaTerms.deltaH(i) / (expand->mc_temp * BOLTZ);
1402 /* mc_temp is currently set to the system reft unless otherwise defined */
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/
H A Dreadir.cpp1000 && (expand->mc_temp <= 0.0)) in check_ir()
1846 expand->mc_temp = get_ereal(inp, "mc-temperature", -1, wi); in read_expandedparams()
3610 if (ir->expandedvals->mc_temp < 0) in do_index()
3612 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */ in do_index()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dexpanded.cpp1401 scaled_lamee[i] = enerd->foreignLambdaTerms.deltaH(i) / (expand->mc_temp * BOLTZ); in ExpandedEnsembleDynamics()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/
H A Dtpxio.cpp421 serializer->doReal(&expand->mc_temp); in do_expandedvals()