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unres.git
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
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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2013-06-28
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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2013-06-25
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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2013-04-30
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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2013-04-18
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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2013-04-12
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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2013-04-08
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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2013-03-06
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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2013-02-28
Dawid Jagiela
Merge branch 'devel' of mmka:unres into devel
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2013-02-28
Dawid Jagiela
fixed ray-tracing bug and size of ellipoids in show_UNR...
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2013-02-19
Cezary Czaplewski
cleaning of gfortran warnings in src_MD_DFA
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2013-02-19
Cezary Czaplewski
cleaning of gfortran warnings
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2013-02-19
Cezary Czaplewski
copy DFA cleaning of types from CSA to MD
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2013-02-19
Cezary Czaplewski
repairs error in merge
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2013-02-19
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' into devel
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2013-02-19
Cezary Czaplewski
dyn_ss and other finegrain printout cleaning
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2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization...
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2013-02-18
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization
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2013-02-18
Adam Liwo
Added refsys.f to src_CSA_DiL
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2013-02-18
Adam Liwo
Added refsys,f
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2013-02-18
Adam Liwo
refsys deleted from readpdb.F in srd_CSA_DiL
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2013-02-18
Adam Liwo
refsys separated from readpdb in src_CDA_DiL
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2013-02-18
Adam Liwo
Added refsysy to Cmakelists
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2013-02-18
Adam Liwo
8/11/12 by Adam: fixed disulfide bridge problems
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2013-02-18
Cezary Czaplewski
compilation only
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2013-02-17
Adam Liwo
Fixed addition of dummy residues for input UNRES pdb...
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2013-02-17
Adam Liwo
added files deleted by merge with devel
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2013-02-17
Adam Liwo
added files deleted by merge with devel
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2013-02-17
Adam Liwo
Fixed the addition of dummy chain ends to structures...
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2013-02-17
Adam Liwo
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres...
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2013-02-17
Adam Liwo
Fixed the addition of dummy chain ends to structures...
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2013-02-17
Cezary Czaplewski
dyn_ss writing pdb and ihpb cleaning
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2013-02-16
Cezary Czaplewski
more type cleaning in DFA
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2013-02-16
Cezary Czaplewski
type declaration in COMMON.DFA
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2013-02-16
Cezary Czaplewski
no type declaration in common
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2013-02-16
Cezary Czaplewski
no type declaration in common
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2013-02-16
Cezary Czaplewski
common sccor rename to avoid conflict with torsion
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2013-02-16
Cezary Czaplewski
classical Makefile cleaning
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2013-02-16
Cezary Czaplewski
rename common sccorin src_CSA
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2013-02-16
Cezary Czaplewski
src_MD-M compiles with old Makefile and common sccor...
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2013-02-16
Cezary Czaplewski
common name correction
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2013-02-16
Cezary Czaplewski
prng and not prng_32 for gfortran
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2013-02-16
Cezary Czaplewski
prng and not prng_32 for f95
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2013-02-16
Cezary Czaplewski
new SCCORPAR for ctest
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2013-02-16
Cezary Czaplewski
common reorder to avoid padding in gfortran
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2013-02-16
Cezary Czaplewski
small changes to compile in gfortran
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2013-02-15
Cezary Czaplewski
dynamic disulfides are working again in md
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2013-02-15
Cezary Czaplewski
adding ename to statout with PRINT_COMPON
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2013-02-15
Cezary Czaplewski
MULTCONF is working now
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2013-02-15
Cezary Czaplewski
error message when reading SCCOR corrected
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2013-02-15
Cezary Czaplewski
ss_dyn compiles with make and with cmake
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2013-02-15
Cezary Czaplewski
dynamic SS from old Maurizio's code
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2013-02-14
Cezary Czaplewski
compilation only
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2013-02-10
Dawid Jagiela
added UNRES visualization plugin for PyMOL
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2013-02-07
Bartlomiej...
kosmetyczne zmiany do MD_DFA
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2013-02-06
Bartlomiej...
Merge branch 'devel' of mmka:unres into devel
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2013-02-06
Bartlomiej...
Files to working MD_DFA
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2013-02-06
Bartlomiej...
Working MD_DFA
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2013-02-06
Dawid Jagiela
added pymol/UNRESInpGen.py - generates inputs for MD
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2013-01-10
Dawid Jagiela
fixed missing closing bracket
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2013-01-10
Dawid Jagiela
WHAM -DISNAN fix
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2013-01-10
Dawid Jagiela
added UNRES_MD_FF setting for WHAM in (wham & cluster...
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2012-12-19
Dawid Jagiela
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2012-12-19
Dawid Jagiela
poprawki w COMMONAch
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2012-12-04
Pawel Krupa
New examples based on current version of UNRES.
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2012-11-23
Dawid Jagiela
gfortran fixes in local_move.f, energy_p_new.F & initia...
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2012-11-23
Dawid Jagiela
gfortran foxes in src_CSA/energy_p_new_barrier.F, src_C...
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2012-11-23
Dawid Jagiela
fixed typos in initialize_p.F
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2012-11-23
Dawid Jagiela
gfortran fixes in src_CSA for initialize_p.F
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2012-11-23
Dawid Jagiela
gfortran fixes for src_MD-M
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2012-11-23
Dawid Jagiela
fix 80 column in initialize_p.F
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2012-11-23
Dawid Jagiela
gfortran fixes in initialize_p.F for src_MD-M
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2012-11-23
Dawid Jagiela
alignment fixes in COMMON.CHAIN for src_MD-M
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2012-11-23
Dawid Jagiela
alignment fixes in COMMON.CHAIN for src_MD-M
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2012-11-23
Dawid Jagiela
gfortran fixes in initialize_p.F for MPI
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2012-11-23
Dawid Jagiela
some gfortran warning fixes
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2012-11-23
Dawid Jagiela
some gfortran warning fixes
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2012-11-23
Dawid Jagiela
force legacy standard for gfortran
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2012-11-23
Dawid Jagiela
gfortran legacy standard enforcement
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2012-11-08
Adam Liwo
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres...
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2012-11-08
Adam Liwo
8/11/12 by Adam: fixed disulfide bridge problems
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2012-11-07
Dawid Jagiela
force legacy standard for gfortran
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2012-11-07
Dawid Jagiela
gfortran legacy standard enforcement
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2012-11-05
Dawid Jagiela
alignment fix in src_MD COMMON.SCCOR
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2012-11-05
Dawid Jagiela
alignment fixes in src_MD COMMONs
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2012-10-31
Dawid Jagiela
fix tcpu function in cluster/wham for gfortran
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2012-10-31
Dawid Jagiela
Merge branch 'devel' of mmka:unres into devel
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2012-10-31
Dawid Jagiela
tcpu function fix for gfortran
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2012-10-31
Dawid Jagiela
CMake makro cinfo.f fix
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