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unres.git
2014-09-11
Adam Kazimierz...
poprawka w triss
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2014-07-24
Adam Kazimierz...
After long DEBUG of energy function
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2014-07-22
Adam Sieradzan
correction in MD returnbox
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2014-06-24
Adam Sieradzan
bug fix for langevin dynamics
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2014-06-17
Adam Kazimierz...
doadany sccor_am1 do PBC (needs veryfy)
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2014-06-12
Adam Sieradzan
compiling cluster before tests
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2014-06-10
Adam Sieradzan
Introduction of PBC to cluster energy and reading,...
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2014-06-10
Adam Sieradzan
Bug fix for reading single residue from pdb
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2014-05-25
Adam Sieradzan
zmiany w multichainie
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2014-05-25
Adam Kazimierz...
zmiany, wylaczenie diagnostyki, dzialajacy WHAM
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2014-05-21
Adam Kazimierz...
diagnoza dlaczego WHAM nie dziala
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2014-05-15
Adam Kazimierz...
zmiany w WHAM PBC przed sprawdzeniem differow
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2014-05-13
Adam Sieradzan
Wylacznie timiningu i sprawdzenie gradientu
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2014-05-12
Adam Sieradzan
po przyspieszeniu przed checkgradem i sympcheckiem
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2014-05-08
Adam Sieradzan
Adjusted energy file (small improvement)
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2014-05-01
Adam Sieradzan
polepszenie wydajnosci algorytmu PBC
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2014-03-04
Adam Sieradzan
ignorowanie build theta
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2014-03-03
Adam Sieradzan
poprawka w refsysie
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2014-02-24
Adam Sieradzan
Working gradient for PBC
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2014-02-20
Adam Sieradzan
Drobne zmiany i dodanei parametrow dla dummy atom
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2014-02-17
Adam Sieradzan
The wrong one gradient compontent...
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2014-02-08
Adam Sieradzan
zmiany w galezi multichain
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2014-01-29
Adam Sieradzan
DO zmiany czytanie pisanie i cutoff
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2013-11-06
Dawid Jagiela
Merge branch 'devel' of mmka:unres into devel
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2013-11-06
Dawid Jagiela
junk files cleanup
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2013-11-05
Adam Sieradzan
Merge branch 'devel' of mmka:unres into devel
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2013-11-05
Adam Sieradzan
Bugfix for smaller size of memory
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2013-11-05
Dawid Jagiela
deleted: cluster/wham/src-M/permut.o
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2013-11-05
Adam Sieradzan
Debug part 11
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2013-11-05
Adam Sieradzan
Debug part 10
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2013-11-05
Adam Sieradzan
Debug part 9
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2013-11-05
Adam Sieradzan
Debug part 8
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2013-11-05
Adam Sieradzan
Debug cd 7
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2013-11-05
Adam Sieradzan
Debug part 7
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2013-11-05
Adam Sieradzan
Debug part 6
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2013-11-05
Adam Sieradzan
Debug part 5
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2013-11-05
Adam Sieradzan
Debug part 4
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2013-11-05
Adam Sieradzan
Debug part 3
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2013-11-05
Adam Sieradzan
Debug part 2
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2013-11-05
Adam Sieradzan
Merge branch 'adasko' into devel
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2013-11-05
Adam Sieradzan
Merge branch 'devel' of mmka:unres into devel
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2013-11-05
Adam Sieradzan
ignorowanie build2
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2013-11-05
Adam Sieradzan
pierwsza proba merga devela do adasko
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2013-11-05
Adam Sieradzan
Dostosowanie w src whama i clustra
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2013-11-05
Adam Sieradzan
Merge branch 'adasko' of mmka:unres into adasko
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2013-10-30
Cezary Czaplewski
Makefile for pgi 2013
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2013-10-30
Cezary Czaplewski
Merge branch 'devel' of mmka:unres into devel
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2013-10-30
Cezary Czaplewski
testing Makefile for pgi compiler
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2013-10-16
Adam Sieradzan
drobnostki w ext theta (cofniete)
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2013-09-22
Dawid Jagiela
show_UNRES.py - large loops speedup by using xrange
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2013-09-02
Dawid Jagiela
Merge branch 'devel' of mmka:unres into devel
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2013-09-02
Dawid Jagiela
resolved conflicts in: source/unres/src_MD/CMakeLists.txt
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2013-09-02
Cezary Czaplewski
repair of broken merge
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2013-09-02
Cezary Czaplewski
Merge branch 'devel' of mmka:unres into devel
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2013-09-02
Cezary Czaplewski
merging devel
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2013-09-02
Adam Kazimierz...
Zmiany w pliku sccor_am1_pawel.dat
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2013-08-31
Adam Kazimierz...
1)Clean-up 2)making similar src_MD and its multichain...
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2013-08-31
Dawid Jagiela
Merge branch 'devel' of mmka:unres into devel
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2013-08-31
Adam Kazimierz...
Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres...
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2013-08-31
Adam Kazimierz...
Merge mmka.chem.univ.gda.pl:unres into adasko
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2013-08-31
Adam Kazimierz...
Clean-up in parmread for src-MD and src-MD-M
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2013-08-23
Dawid Jagiela
Merge branch 'devel' of mmka:unres into devel
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2013-08-23
Dawid Jagiela
Fix to use native system xdr headers
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2013-08-12
Adam Sieradzan
new tosrional double torsional and valence
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2013-08-12
Adam Sieradzan
new tosrional double torsional and valence
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2013-07-25
Dawid Jagiela
test name changed for unres MD DFA version
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2013-07-25
Dawid Jagiela
test name changed for unres MD DFA version
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2013-07-25
Dawid Jagiela
Merge branch 'prerelease-3.2.1' into devel
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2013-07-25
Dawid Jagiela
Merge branch 'prerelease-3.2.1' into devel
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2013-07-25
Dawid Jagiela
fixed WHAM for gfortran: src/energy_p_new.F
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2013-07-25
Dawid Jagiela
fixed WHAM for gfortran: src/energy_p_new.F
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2013-07-16
Adam Sieradzan
NIE PEWNE ZMIANY ZWERYFIKUJ!!
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2013-06-28
Adam Kazimierz...
Just few comments added to WHAM to clarify
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2013-06-28
Adam Kazimierz...
Just few comments added to WHAM to clarify
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2013-06-28
Adam Kazimierz...
Bugfix for SS wham and introduction SS to cluster analysis
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2013-06-28
Adam Kazimierz...
Bugfix for SS wham and introduction SS to cluster analysis
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2013-06-25
Adam Kazimierz...
Dodanie dynamic disulfide to WHAM
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2013-06-25
Adam Kazimierz...
Dodanie dynamic disulfide to WHAM
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2013-05-07
Cezary Czaplewski
some corrections in xdrf2pdb-m for dyn_ss
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2013-05-07
Cezary Czaplewski
some corrections in xdrf2pdb-m for dyn_ss
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2013-04-30
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2013-04-30
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2013-04-30
Cezary Czaplewski
testing ssbond in cx
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2013-04-30
Cezary Czaplewski
testing ssbond in cx
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2013-04-18
Dawid Jagiela
restructured examples
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2013-04-18
Dawid Jagiela
restructured examples
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2013-04-15
Dawid Jagiela
changed SCCORPAR to shelly potentials in GAB & 12LY...
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2013-04-15
Dawid Jagiela
changed SCCORPAR to shelly potentials in GAB & 12LY...
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2013-04-12
Dawid Jagiela
added default preprocessor flags for unknown compilers
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2013-04-12
Dawid Jagiela
added default preprocessor flags for unknown compilers
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2013-04-11
Dawid Jagiela
added REMD/MREMD input generation in UNRESInpGen.py
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2013-04-11
Dawid Jagiela
added REMD/MREMD input generation in UNRESInpGen.py
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2013-04-08
Cezary Czaplewski
correct writing of dyn_ss for cx and x
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2013-04-08
Cezary Czaplewski
correct writing of dyn_ss for cx and x
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2013-03-07
Dawid Jagiela
added OVERLAP and NOSEARCHSC options in UNRESInpGen.py
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2013-03-07
Dawid Jagiela
added OVERLAP and NOSEARCHSC options in UNRESInpGen.py
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2013-03-06
Dawid Jagiela
Added minimazation support to UNRESInpGen.py
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2013-03-06
Dawid Jagiela
Added minimazation support to UNRESInpGen.py
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2013-03-05
Dawid Jagiela
added glicyne support in show_UNRES.py
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2013-03-05
Dawid Jagiela
added glicyne support in show_UNRES.py
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