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corrections to src_MD-M for the same energy as src_MD
[unres.git]
/
source
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unres
/
2016-03-08
Cezary Czaplewski
corrections to src_MD-M for the same energy as src_MD
tree
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commitdiff
2016-03-08
Cezary Czaplewski
ctest for src_MD-M copied from src_MD
tree
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commitdiff
2016-03-08
Cezary Czaplewski
ctest local csa added with 4P force field
tree
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commitdiff
2016-03-08
Cezary Czaplewski
ctest for thermostats: Langevin, Nose-Hoover and Berendsen
tree
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commitdiff
2016-03-04
Cezary Czaplewski
Adam's changes to avoid wrong XG.. or ..GX sequence...
tree
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commitdiff
2016-03-02
Cezary Czaplewski
ctest for CSA global with 4P force field
tree
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commitdiff
2016-03-02
Cezary Czaplewski
ctest works with lam and mpich
tree
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commitdiff
2016-03-02
Cezary Czaplewski
ctest for internal coordinates and regular minimization
tree
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for minimization and microcanonical MD
tree
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commitdiff
2016-02-29
Cezary Czaplewski
correction to previous commit CTEST_FULL_OUTPUT
tree
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commitdiff
2016-02-29
Cezary Czaplewski
added echo CTEST_FULL_OUTPUT (Avoid ctest truncation...
tree
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with MPI now using FGPROCS=2
tree
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with reference energy diff
tree
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commitdiff
2015-12-20
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-10-27
Cezary Czaplewski
ENERGY_DEC printout works for ESTR
tree
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commitdiff
2015-10-26
Cezary Czaplewski
ENERGY_DEC printout works for ebend in E0LL2Y forcefield
tree
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commitdiff
2015-10-14
Cezary Czaplewski
switch off debugging in src_MD-M
tree
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commitdiff
2015-10-08
Cezary Czaplewski
energy_dec works with etors_d
tree
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commitdiff
2015-09-30
Adam Liwo
Changes AL
tree
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commitdiff
2015-07-07
Cezary Czaplewski
restraints from contact prediction for CSA version
tree
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commitdiff
2015-06-05
Adam Liwo
by Adam
tree
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commitdiff
2015-05-10
Adam Liwo
Import fixed makefiles in cluster
tree
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commitdiff
2015-05-10
Adam Liwo
Fixed geomout.F
tree
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commitdiff
2015-05-10
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-05-07
Cezary Czaplewski
adding in cmake UNRES_MD_FF = 4P for src_MD and src_MD-M
tree
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commitdiff
2015-05-07
Cezary Czaplewski
fixed binary names for cmake and make
tree
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commitdiff
2015-05-07
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
tree
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commitdiff
2015-05-07
Cezary Czaplewski
Merge branch 'master' of mmka.chem.univ.gda.pl:unres
tree
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commitdiff
2015-05-06
Dawid Jagiela
fixed install binary paths
tree
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commitdiff
2015-05-06
Adam Sieradzan
correction in readpdb (bugfix)
tree
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commitdiff
2015-05-06
Adam Sieradzan
correction in readpdb (bugfix)
tree
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commitdiff
2015-04-08
Adam Liwo
By Adam
tree
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commitdiff
2015-03-25
Cezary Czaplewski
changes to avoid PMPI_Scatterv: Invalid buffer pointer...
tree
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commitdiff
2015-03-13
Cezary Czaplewski
changes to avoid PMPI_Scatterv: Invalid buffer pointer...
tree
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commitdiff
2015-02-25
Adam Sieradzan
Finding undefined tua...
tree
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commitdiff
2015-02-24
Adam Sieradzan
zmiany przywracajace TURN dla dummy i rozszerzajace...
tree
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commitdiff
2015-02-23
Adam Sieradzan
poprawka turn3 i turn4 uwaga moga byc wlaczone diagnostki
tree
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commitdiff
2015-02-19
Adam Sieradzan
EBE change in prerealese-3.2.1 make dummy atom idependent
tree
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commitdiff
2015-02-16
Adam Sieradzan
poprawka w src_MD
tree
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commitdiff
2015-02-16
Adam Sieradzan
Poprawiony src_MD-M gradient
tree
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commitdiff
2015-02-11
Adam Sieradzan
Merge branch 'prerelease-3.2.1' of mmka:unres into...
tree
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commitdiff
2015-02-11
Adam Sieradzan
rozgrzebana minimalizacja
tree
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commitdiff
2015-02-11
Adam Sieradzan
intro of SCCOR into src_MIN
tree
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commitdiff
2015-01-24
Adam Liwo
Corrected refsys.f in src_MD-M
tree
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commitdiff
2015-01-23
Adam Liwo
refsys
tree
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commitdiff
2015-01-23
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-01-23
Adam Liwo
Corrected refsys.f in src_MD-M
tree
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commitdiff
2015-01-22
Adam Sieradzan
Merge branch 'prerelease-3.2.1' of mmka:unres into...
tree
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commitdiff
2015-01-19
Adam Sieradzan
dzialajacy wham+poprawka w funckji energi+ poprawka...
tree
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commitdiff
2015-01-08
Cezary Czaplewski
Makefiles for mpich2 and some corrections to Makefiles
tree
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commitdiff
2015-01-05
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-01-05
Adam Liwo
Added cinfo
tree
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commitdiff
2015-01-05
Adam Liwo
MREMD corrected; Langevin mode (bcast instead of scatte...
tree
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commitdiff
2015-01-04
Adam Sieradzan
poprawka gradientu w CSA
tree
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commitdiff
2015-01-04
Adam Sieradzan
Naprawienie wham'a oraz wprowadzenie SCcorr do CSA
tree
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commitdiff
2014-12-30
Adam Sieradzan
wprowadzenie do multichaina SCcorr
tree
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commitdiff
2014-12-19
Adam Sieradzan
debug w poszukiwaniu bledu w ostatniej reszcie
tree
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commitdiff
2014-12-18
Adam Kazimierz Sie...
Wprowadzenie SCCOR dla wham-M
tree
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commitdiff
2014-12-17
Adam Kazimierz Sie...
Poprawiony SCR_MD-M i dzialajacy
tree
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commitdiff
2014-12-17
Adam Kazimierz Sie...
Wprowadznie potencjalow SC-COR do multichain oraz ich...
tree
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commitdiff
2014-12-11
Adam Liwo
Updated changelog, added minimization-only version...
tree
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commitdiff
2014-12-11
Adam Liwo
Created binaries and fixed bugs when compiling single...
tree
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commitdiff
2014-12-05
Cezary Czaplewski
new options for mpich2 with gfortran Makefile
tree
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commitdiff
2014-12-05
Cezary Czaplewski
src_CSA_DiL removed from prerelease, current version...
tree
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commitdiff
2014-11-28
Dawid Jagiela
changed FF preprocesor flags in src_CSA_DiL/CMakeLists.txt
tree
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commitdiff
2014-11-28
Dawid Jagiela
fixed FF preprocesor flags for src_CSA/CMakeLists.txt
tree
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commitdiff
2014-11-28
Dawid Jagiela
changed csa.f to csa.F in src_CSA/CMakeLists.txt sources
tree
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commitdiff
2014-11-28
Adam Liwo
Trying to bring files - continued
tree
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commitdiff
2014-11-27
Adam Liwo
Fixed Makefiles, handle all force fields thru appropria...
tree
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commitdiff
2014-11-05
Dawid Jagiela
ctest ala10 binary location fix
tree
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commitdiff
2014-10-27
Dawid Jagiela
1) binaries are compiled into /bin subdirectory of...
tree
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commitdiff
2014-10-26
Dawid Jagiela
1) Threading cleanup in src_CSA & src_CSA_DiL
tree
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commitdiff
2014-10-26
Dawid Jagiela
switched to CMake FindMPI module in all source files...
tree
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commitdiff
2014-10-26
Dawid Jagiela
added missing preprocessor flags for prng_32.F
tree
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commitdiff
2014-10-25
Dawid Jagiela
prng.f unification
tree
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commitdiff
2014-10-16
Dawid Jagiela
64-bit fix for unres/CSA and unres/CSA_DiL code
tree
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commitdiff
2014-10-14
Dawid Jagieła
fixed CMake variable typo
tree
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commitdiff
2013-11-05
Adam Sieradzan
Debug part 1
tree
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commitdiff
2013-09-02
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
tree
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commitdiff
2013-09-02
Cezary Czaplewski
dynamic disulfides in multichain
tree
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commitdiff
2013-08-31
Adam Kazimierz Sie...
wylaczenie diagnostyki
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commitdiff
2013-08-31
Adam Kazimierz Sie...
zmiany w prereleasie drobne
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commitdiff
2013-05-07
Cezary Czaplewski
some corrections in xdrf2pdb-m for dyn_ss
tree
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commitdiff
2013-04-08
Cezary Czaplewski
correct writing of dyn_ss for cx and x
tree
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commitdiff
2013-02-19
Cezary Czaplewski
dyn_ss and other finegrain printout cleaning
tree
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commitdiff
2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization...
tree
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commitdiff
2013-02-18
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
tree
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commitdiff
2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization
tree
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commitdiff
2013-02-18
Adam Liwo
Added refsys.f to src_CSA_DiL
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commitdiff
2013-02-18
Adam Liwo
refsys deleted from readpdb.F in srd_CSA_DiL
tree
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commitdiff
2013-02-18
Adam Liwo
Added refsysy to Cmakelists
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commitdiff
2013-02-18
Adam Liwo
8/11/12 by Adam: fixed disulfide bridge problems
tree
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commitdiff
2013-02-18
Cezary Czaplewski
compilation only
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commitdiff
2013-02-17
Adam Liwo
Fixed the addition of dummy chain ends to structures...
tree
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commitdiff
2013-02-17
Cezary Czaplewski
dyn_ss writing pdb and ihpb cleaning
tree
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commitdiff
2013-02-16
Cezary Czaplewski
more type cleaning in DFA
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commitdiff
2013-02-16
Cezary Czaplewski
type declaration in COMMON.DFA
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commitdiff
2013-02-16
Cezary Czaplewski
no type declaration in common
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commitdiff
2013-02-16
Cezary Czaplewski
no type declaration in common
tree
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commitdiff
2013-02-16
Cezary Czaplewski
classical Makefile cleaning
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commitdiff
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