| 1 |
+ |
2003-09-10 16:28 mmeineke |
| 2 |
+ |
|
| 3 |
+ |
* props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added more |
| 4 |
+ |
work on getting gofR working. |
| 5 |
+ |
|
| 6 |
+ |
2003-09-09 16:50 mmeineke |
| 7 |
+ |
|
| 8 |
+ |
* props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added the |
| 9 |
+ |
beginings of the GofR pair correlation. |
| 10 |
+ |
|
| 11 |
+ |
added identification of identI in matchI. |
| 12 |
+ |
|
| 13 |
+ |
2003-09-09 15:35 mmeineke |
| 14 |
+ |
|
| 15 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTxym.cpp, |
| 16 |
+ |
NPTzm.cpp, Thermo.cpp, Thermo.hpp: updated the ChangeLog |
| 17 |
+ |
|
| 18 |
+ |
added two new NPT integrators, they still need work. |
| 19 |
+ |
|
| 20 |
+ |
2003-09-09 15:34 mmeineke |
| 21 |
+ |
|
| 22 |
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* ChangeLog: updated the ChangeLog |
| 23 |
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|
| 24 |
+ |
2003-09-05 17:45 gezelter |
| 25 |
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|
| 26 |
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* libmdtools/Make.dep: dependency on config.h |
| 27 |
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|
| 28 |
+ |
2003-09-05 17:36 gezelter |
| 29 |
+ |
|
| 30 |
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* configure, ac-tools/aclocal.m4: fixed sprng problem |
| 31 |
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|
| 32 |
+ |
2003-09-05 16:29 gezelter |
| 33 |
+ |
|
| 34 |
+ |
* samples/metals/Makefile.in: New Makefile for metals sample |
| 35 |
+ |
|
| 36 |
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2003-09-05 16:27 gezelter |
| 37 |
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|
| 38 |
+ |
* Makefile, Makefile.in, ac-tools/aclocal.m4, |
| 39 |
+ |
ac-tools/configure.in, ac-tools/fortran90.m4, forceFields/Makefile, |
| 40 |
+ |
forceFields/Makefile.in, libBASS/Globals.cpp, libBASS/Globals.hpp, |
| 41 |
+ |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, |
| 42 |
+ |
libBASS/Makefile.in, libmdtools/Integrator.hpp, |
| 43 |
+ |
libmdtools/Linux_ifc_machdep.F90, libmdtools/Make.dep, |
| 44 |
+ |
libmdtools/Makefile, libmdtools/Makefile.in, |
| 45 |
+ |
libmdtools/calc_eam.F90, libmdtools/config.h.in, |
| 46 |
+ |
libmdtools/definitions_module.F90, libmdtools/fInfo.c, |
| 47 |
+ |
libmdtools/fortranWrappers.cpp, |
| 48 |
+ |
libmdtools/mpiSimulation_module.F90, libmdtools/neighborLists.F90, |
| 49 |
+ |
libmdtools/simulation_module.F90, samples/Makefile, |
| 50 |
+ |
samples/Makefile.in, samples/alkane/Makefile, |
| 51 |
+ |
samples/alkane/Makefile.in, samples/argon/Makefile, |
| 52 |
+ |
samples/argon/Makefile.in, samples/argon/argon.bass, |
| 53 |
+ |
samples/beadLipid/Makefile, samples/beadLipid/Makefile.in, |
| 54 |
+ |
samples/lipid/Makefile, samples/lipid/Makefile.in, |
| 55 |
+ |
samples/water/Makefile, samples/water/Makefile.in, src/Makefile, |
| 56 |
+ |
src/Makefile.in, utils/Makefile, utils/Makefile.in, |
| 57 |
+ |
utils/sysbuilder/Makefile, utils/sysbuilder/Makefile.in: Changes to |
| 58 |
+ |
autoconf / configure method of configuring OOPSE |
| 59 |
+ |
|
| 60 |
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2003-09-04 16:48 mmeineke |
| 61 |
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|
| 62 |
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* libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
| 1563 |
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|
| 1564 |
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2003-03-24 20:07 gezelter |
| 1565 |
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|
| 1566 |
< |
* samples/Makefile: moving tests to samples |
| 1566 |
> |
* samples/Makefile, tests/Makefile: moving tests to samples |
| 1567 |
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|
| 1568 |
|
2003-03-24 20:06 gezelter |
| 1569 |
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|
| 1570 |
< |
* samples/: alkane/Makefile, alkane/alkanes.mdl, |
| 1571 |
< |
alkane/butane.bass, alkane/init_butane.eor, argon/Makefile, |
| 1572 |
< |
argon/argon.bass, argon/init_argon.eor, argon/lj.mdl, |
| 1573 |
< |
lipid/5x5.bass, lipid/Makefile, lipid/init_5x5.eor, |
| 1574 |
< |
lipid/lipid.mdl, lipid/water.mdl, water/Makefile, |
| 1575 |
< |
water/init_ssd.eor, water/ssd.bass, water/water.mdl: moved tests to |
| 1576 |
< |
samples |
| 1570 |
> |
* samples/alkane/Makefile, samples/alkane/alkanes.mdl, |
| 1571 |
> |
samples/alkane/butane.bass, samples/alkane/init_butane.eor, |
| 1572 |
> |
samples/argon/Makefile, samples/argon/argon.bass, |
| 1573 |
> |
samples/argon/init_argon.eor, samples/argon/lj.mdl, |
| 1574 |
> |
samples/lipid/5x5.bass, samples/lipid/Makefile, |
| 1575 |
> |
samples/lipid/init_5x5.eor, samples/lipid/lipid.mdl, |
| 1576 |
> |
samples/lipid/water.mdl, samples/water/Makefile, |
| 1577 |
> |
samples/water/init_ssd.eor, samples/water/ssd.bass, |
| 1578 |
> |
samples/water/water.mdl, tests/alkane/Makefile, |
| 1579 |
> |
tests/alkane/alkanes.mdl, tests/alkane/butane.bass, |
| 1580 |
> |
tests/alkane/init_butane.eor, tests/argon/Makefile, |
| 1581 |
> |
tests/argon/argon.bass, tests/argon/init_argon.eor, |
| 1582 |
> |
tests/argon/lj.mdl, tests/lipid/5x5.bass, tests/lipid/Makefile, |
| 1583 |
> |
tests/lipid/init_5x5.eor, tests/lipid/lipid.mdl, |
| 1584 |
> |
tests/lipid/water.mdl, tests/water/Makefile, |
| 1585 |
> |
tests/water/init_ssd.eor, tests/water/ssd.bass, |
| 1586 |
> |
tests/water/water.mdl: moved tests to samples |
| 1587 |
|
|
| 1588 |
|
2003-03-24 19:51 gezelter |
| 1589 |
|
|
| 1591 |
|
|
| 1592 |
|
2003-03-24 19:46 gezelter |
| 1593 |
|
|
| 1594 |
< |
* ac-tools/Make.conf.in: Added makefiles in tests directories |
| 1594 |
> |
* ac-tools/Make.conf.in, tests/Makefile, tests/alkane/Makefile, |
| 1595 |
> |
tests/argon/Makefile, tests/lipid/Makefile, tests/water/Makefile: |
| 1596 |
> |
Added makefiles in tests directories |
| 1597 |
|
|
| 1598 |
|
2003-03-24 16:55 gezelter |
| 1599 |
|
|
| 1610 |
|
* libmdtools/: Atom.hpp, ForceFields.cpp, SimInfo.cpp, |
| 1611 |
|
do_Forces.F90: little bug fixes here and there |
| 1612 |
|
|
| 1613 |
+ |
2003-03-24 11:04 mmeineke |
| 1614 |
+ |
|
| 1615 |
+ |
* tests/argon/: argon.bass, init_argon.eor, lj.mdl: added an argon |
| 1616 |
+ |
test simulation |
| 1617 |
+ |
|
| 1618 |
+ |
2003-03-24 11:02 mmeineke |
| 1619 |
+ |
|
| 1620 |
+ |
* tests/: lipid/5x5.bass, lipid/init_5x5.eor, lipid/lipid.mdl, |
| 1621 |
+ |
lipid/water.mdl, water/init_ssd.eor, water/ssd.bass, |
| 1622 |
+ |
water/water.mdl: [no log message] |
| 1623 |
+ |
|
| 1624 |
+ |
2003-03-24 11:02 mmeineke |
| 1625 |
+ |
|
| 1626 |
+ |
* tests/alkane/: alkanes.mdl, butane.bass, init_butane.eor: added |
| 1627 |
+ |
some test bass files for experimenting with |
| 1628 |
+ |
|
| 1629 |
|
2003-03-24 10:26 mmeineke |
| 1630 |
|
|
| 1631 |
|
* libmdtools/: ForceFields.cpp, f_verlet_constrained.F90: fixed bug |
| 1735 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 1736 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 1737 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 1738 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 1739 |
< |
Tree |
| 1738 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 1739 |
> |
revision |
| 1740 |
|
|
| 1741 |
|
2003-03-21 12:42 mmeineke |
| 1742 |
|
|
| 1793 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 1794 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 1795 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 1796 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 1797 |
< |
revision |
| 1796 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 1797 |
> |
Tree |
| 1798 |
|
|
