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Merge branch 'master' of mmka.chem.univ.gda.pl:unres
2024-08-02
czarek
Merge branch 'master' of mmka.chem.univ.gda.pl:unres
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2024-06-04
czarek
Merge branch 'master' of mmka.chem.univ.gda.pl:/unres
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2017-09-25
Cezary Czaplewski
changelog
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2017-09-25
Cezary Czaplewski
changelog
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2017-09-25
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
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2017-09-25
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
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2017-02-27
Cezary Czaplewski
gfortran segmentation fault checkgrad cart src_MD-M
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2017-02-27
Cezary Czaplewski
gfortran segmentation fault checkgrad cart src_MD-M
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2017-02-27
Cezary Czaplewski
gfortran segmentation fault checkgrad cart
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2017-02-27
Cezary Czaplewski
gfortran segmentation fault checkgrad cart
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2017-02-27
Cezary Czaplewski
ctest correction to the last commit
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2017-02-27
Cezary Czaplewski
ctest correction to the last commit
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2017-02-27
Cezary Czaplewski
ctest gfortran mpi correction
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2017-02-27
Cezary Czaplewski
ctest gfortran mpi correction
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2017-02-27
Cezary Czaplewski
ctest - more checkgrad tests added
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2017-02-27
Cezary Czaplewski
ctest - more checkgrad tests added
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2017-02-27
Cezary Czaplewski
checkgrad added to ctest
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2017-02-27
Cezary Czaplewski
checkgrad added to ctest
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2017-02-22
Cezary Czaplewski
numerical gradient delta 10e-4
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2017-02-22
Cezary Czaplewski
numerical gradient delta 10e-4
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2016-06-20
Cezary Czaplewski
cmake multichain wham cluster_wham -mcmodel=medium
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2016-06-20
Cezary Czaplewski
cmake multichain wham cluster_wham -mcmodel=medium
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2016-05-26
Cezary Czaplewski
cmake and ctest corrections for mpi and srun
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2016-05-26
Cezary Czaplewski
cmake and ctest corrections for mpi and srun
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2016-05-17
Cezary Czaplewski
cmake changes for pgf90
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2016-05-17
Cezary Czaplewski
cmake changes for pgf90
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2016-04-28
Cezary Czaplewski
ctest -DUNRES_MPIRUN=1 for tryton
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2016-04-28
Cezary Czaplewski
ctest -DUNRES_MPIRUN=1 for tryton
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2016-04-28
Cezary Czaplewski
cmake -mcmodel=medium for gfortran wham and cluster_wham
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2016-04-28
Cezary Czaplewski
cmake -mcmodel=medium for gfortran wham and cluster_wham
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2016-04-27
Cezary Czaplewski
ctest for empty stat files
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2016-04-27
Cezary Czaplewski
ctest for empty stat files
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2016-04-27
Cezary Czaplewski
ctest relax test criteria
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2016-04-27
Cezary Czaplewski
ctest relax test criteria
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2016-04-25
Cezary Czaplewski
AIX xdrfint_
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2016-04-25
Cezary Czaplewski
AIX xdrfint_
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2016-04-25
Cezary Czaplewski
ctest correct path for xdrf2* tools
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2016-04-25
Cezary Czaplewski
ctest correct path for xdrf2* tools
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2016-04-25
Cezary Czaplewski
ctest on cray with srun all tests
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2016-04-25
Cezary Czaplewski
ctest on cray with srun all tests
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2016-04-25
Cezary Czaplewski
ctest on cray with srun
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2016-04-25
Cezary Czaplewski
ctest on cray with srun
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2016-04-22
Cezary Czaplewski
ctest csa for E0LL2Y
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2016-04-22
Cezary Czaplewski
ctest csa for E0LL2Y
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2016-04-18
Cezary Czaplewski
ctest works with lam mpi
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2016-04-18
Cezary Czaplewski
ctest works with lam mpi
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2016-04-01
Cezary Czaplewski
first and last GLY in seq gives correct energy in unres...
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2016-04-01
Cezary Czaplewski
first and last GLY in seq gives correct energy in unres...
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2016-04-01
Cezary Czaplewski
1st GLY in seq gives correct energy in unres and wham
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2016-04-01
Cezary Czaplewski
1st GLY in seq gives correct energy in unres and wham
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2016-03-24
Cezary Czaplewski
ctest the first static disulfide test ene/min cart
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2016-03-24
Cezary Czaplewski
ctest the first static disulfide test ene/min cart
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2016-03-24
Cezary Czaplewski
cluster_wham src-M agrees with src for single chain
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2016-03-24
Cezary Czaplewski
cluster_wham src-M agrees with src for single chain
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2016-03-24
Cezary Czaplewski
ctest wham and cluster_wham correction
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2016-03-24
Cezary Czaplewski
ctest wham and cluster_wham correction
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2016-03-23
Cezary Czaplewski
wham & cluster_wham energy correction to match unres...
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2016-03-23
Cezary Czaplewski
wham & cluster_wham energy correction to match unres...
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2016-03-23
Cezary Czaplewski
wham thermal format $ correction for gfortran
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2016-03-23
Cezary Czaplewski
wham thermal format $ correction for gfortran
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2016-03-23
Cezary Czaplewski
ctest microcanoninal energy fluctuations limits adjusted
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2016-03-23
Cezary Czaplewski
ctest microcanoninal energy fluctuations limits adjusted
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2016-03-22
Cezary Czaplewski
imax0 replaced with max0
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2016-03-22
Cezary Czaplewski
imax0 replaced with max0
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2016-03-22
Cezary Czaplewski
ctest wham checks energy differs
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2016-03-22
Cezary Czaplewski
ctest wham checks energy differs
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2016-03-22
Cezary Czaplewski
ctest multichain protein-peptide complex
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2016-03-22
Cezary Czaplewski
ctest multichain protein-peptide complex
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2016-03-22
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-22
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-22
Cezary Czaplewski
energy_dec for esccor and some other debug printout
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2016-03-22
Cezary Czaplewski
energy_dec for esccor and some other debug printout
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2016-03-18
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-18
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-18
Cezary Czaplewski
arcos = 0.5D0*(PI-DSIGN(1.0D0,X)*PI)
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2016-03-18
Cezary Czaplewski
arcos = 0.5D0*(PI-DSIGN(1.0D0,X)*PI)
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2016-03-17
Cezary Czaplewski
Adam's corrections to wham from homology branch
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2016-03-17
Cezary Czaplewski
Adam's corrections to wham from homology branch
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2016-03-15
Cezary Czaplewski
src_MIN sum_gradient from src_MD
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2016-03-15
Cezary Czaplewski
src_MIN sum_gradient from src_MD
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2016-03-15
Cezary Czaplewski
nosearchsc in src_MIN as in other versions
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2016-03-15
Cezary Czaplewski
nosearchsc in src_MIN as in other versions
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2016-03-15
Cezary Czaplewski
src_MIN eback_sc_corr do intertyp=1,3
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2016-03-15
Cezary Czaplewski
src_MIN eback_sc_corr do intertyp=1,3
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2016-03-15
Cezary Czaplewski
ctest added ene tests with FGPROCS=1
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2016-03-15
Cezary Czaplewski
ctest added ene tests with FGPROCS=1
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2016-03-15
Cezary Czaplewski
ctest update of ref energy with correct sccor values
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2016-03-15
Cezary Czaplewski
ctest update of ref energy with correct sccor values
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2016-03-14
Cezary Czaplewski
last corrections copied to src_MD-M
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2016-03-14
Cezary Czaplewski
last corrections copied to src_MD-M
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2016-03-14
Cezary Czaplewski
corretion .ge.-pi instead of .gt.-pi in intcartderiv
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2016-03-14
Cezary Czaplewski
corretion .ge.-pi instead of .gt.-pi in intcartderiv
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2016-03-14
Cezary Czaplewski
eback_sc_corr do intertyp=1,3
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2016-03-14
Cezary Czaplewski
eback_sc_corr do intertyp=1,3
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2016-03-14
Cezary Czaplewski
ctest wsccor 0.25 wtor 1.34316 in all tests
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2016-03-14
Cezary Czaplewski
ctest wsccor 0.25 wtor 1.34316 in all tests
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2016-03-12
Cezary Czaplewski
ctest ENE changed to minimize unres_pdb structure
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2016-03-12
Cezary Czaplewski
ctest ENE changed to minimize unres_pdb structure
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2016-03-11
Cezary Czaplewski
ctest cluster int for csa output
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2016-03-11
Cezary Czaplewski
ctest cluster int for csa output
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