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unres.git
2016-04-29
Cezary Czaplewski
ctest -DUNRES_MPIRUN=1 for tryton
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2016-04-29
Cezary Czaplewski
sigma read from *.sco without 0.5d0*(rescore_tmp+0...
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2016-04-28
Cezary Czaplewski
mremd with homology constrains can start each replica...
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2016-04-28
Cezary Czaplewski
ctest for src-M are off
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2016-04-27
Cezary Czaplewski
ctest for empty stat files
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2016-04-27
Cezary Czaplewski
unres_pdb last dummy residue corrected as in prerelease
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2016-04-27
Cezary Czaplewski
ctest copied from prerelease
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2016-04-22
Cezary Czaplewski
cmake -DUNRES_DFA to switch on DFA in unres
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2016-04-12
Cezary Czaplewski
constr_homol corrections in wham and cluster_wham to...
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2016-04-12
Cezary Czaplewski
wham corrections
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2016-04-12
Cezary Czaplewski
first and last GLY in seq gives correct energy in unres...
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2016-03-18
Cezary Czaplewski
arcos = 0.5D0*(PI-DSIGN(1.0D0,X)*PI)
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2016-03-16
Cezary Czaplewski
Adam's corrections to wham
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2016-03-04
Cezary Czaplewski
Adam's changes to wham and cluster following previous...
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2016-03-04
Cezary Czaplewski
Adam's changes to avoid wrong XG.. or ..GX sequence...
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2016-03-03
Cezary Czaplewski
max_template instead of fix number 19 in wham and cluster
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2016-03-03
Cezary Czaplewski
corrections to changes form nostromo
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2016-03-03
Cezary Czaplewski
changes from nostromo
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2016-02-25
Cezary Czaplewski
default iset in cluster_wham set to 1
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2016-02-25
Cezary Czaplewski
some corrections to previous commit from nostromo
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2016-02-25
Cezary Czaplewski
Adam's changes from nostromo to wham with homology
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2016-02-17
Cezary Czaplewski
correction for homol_nset>1 and waga_homology(iset...
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2016-01-28
Cezary Czaplewski
compilation of large cluster_wham with -mcmodel=medium...
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2016-01-28
Cezary Czaplewski
compilation of large wham with -mcmodel=medium -shared...
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2016-01-28
Cezary Czaplewski
correction to cluter_wham
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2016-01-28
Cezary Czaplewski
cleaning (links and backup files)
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2016-01-28
Cezary Czaplewski
wham with mpich2 (no aliasing) and new dimenstions
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2016-01-28
Cezary Czaplewski
max_template=25
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2016-01-28
Cezary Czaplewski
all CMakeLists.txt updated with corrected names and...
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2016-01-28
Cezary Czaplewski
correction - adding ehomology_constr
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2015-11-30
Cezary Czaplewski
Ehomology printout with PRINT_COMPON
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2015-11-30
Cezary Czaplewski
timlim function ovrtim only on master and MPI_Bcast
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2015-11-22
Cezary Czaplewski
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-11-22
Cezary Czaplewski
CONSTR_HOMOL in mutlichain, debug and output cleaning
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2015-10-27
Cezary Czaplewski
printmat added to cmake
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2015-10-27
Cezary Czaplewski
ENERGY_DEC printout works for ESTR
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2015-10-26
Cezary Czaplewski
ENERGY_DEC printout works for ebend in E0LL2Y forcefield
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2015-10-23
Cezary Czaplewski
preminim in multichain code
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2015-10-20
Cezary Czaplewski
changes to avoid problems with MPI_Scatterv in mpich2...
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2015-10-20
Cezary Czaplewski
Adasko's changes to ebend
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2015-10-08
Cezary Czaplewski
energy_dec works with etors_d
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2015-10-06
Cezary Czaplewski
unres src_MD-M from branch Multichain
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2015-09-30
Cezary Czaplewski
cmake is working for cluster_unres
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2015-09-30
Adam Liwo
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-09-30
Adam Liwo
Added main_clust.F
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2015-09-30
Cezary Czaplewski
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-09-30
Cezary Czaplewski
cutoff for dfa beta formation to speed up calculations
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2015-09-15
Adam Liwo
Added newly created cluster exe and makefile
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2015-08-11
Adam Liwo
Minor change in unres-cluster DIMENSIONS
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2015-08-11
Adam Liwo
Cluster/unres modified to read MD coordinates in CX...
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2015-08-01
Adam Liwo
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-08-01
Cezary Czaplewski
read2sigma - now without this option code works as...
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2015-07-31
Adam Liwo
pulled readrtns
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2015-07-31
Cezary Czaplewski
restoring read2sigma code after wrong merge
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2015-07-31
Cezary Czaplewski
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-07-31
Cezary Czaplewski
new format of read2sigma *sco files (res number in...
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2015-07-31
Adam Liwo
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-07-31
Adam Liwo
By AL: fixed FGPROCS>1 problem in HMREMD; iset passed...
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2015-07-28
Cezary Czaplewski
bugfix for read2sigma with different domain definition...
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2015-07-21
Cezary Czaplewski
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-07-21
Cezary Czaplewski
read2sigma supports separate domain definition in...
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2015-07-18
Adam Liwo
Added putting secondary-structure information to the...
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2015-07-17
Adam Liwo
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-07-17
Adam Liwo
Added Makefiles
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2015-07-17
Cezary Czaplewski
the first version of READ2SIGMA - the same domains...
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2015-07-09
Adam Liwo
Fixed the "***" issue in PDB output format by shifting...
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2015-06-28
Adam Liwo
Fixes to compile WHAM and CLUSTER on AIX (nostromo...
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2015-06-17
Adam Liwo
Added ifdefs to include/exlucde DFA becuase of the...
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2015-06-12
Adam Liwo
Fixed the homology gradient in finegrain mode
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2015-06-07
Adam Liwo
Added an option to compile unres, wham, and cluster...
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2015-06-07
Adam Liwo
Fixes made in connection to Hamiltonian replica exchang...
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2015-05-28
Adam Liwo
Fixed main module of WHAM
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2015-05-14
Adam Liwo
Fixed the following components:
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2015-05-13
Adam Liwo
Fixed a MAJOR error in WHAM; energies were computed...
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2015-05-07
Cezary Czaplewski
cmake compilation for cluster and wham repaired
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2015-05-06
Cezary Czaplewski
minimization in int works with FGPROCS>1
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2015-04-16
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-04-16
Felipe Pineda
WHAM and CLUSTER with HM restraints by AL and FP
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2015-03-17
Cezary Czaplewski
remd with homol_nset>1 working with FG parallelization
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2015-03-13
Cezary Czaplewski
changes to avoid PMPI_Scatterv: Invalid buffer pointer...
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2015-03-06
Felipe Pineda
Lorentzian-type distance restraint energy implemented
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2015-03-04
Felipe Pineda
common.control cleaning
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2015-03-04
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-03-04
Felipe Pineda
After final fix by AL
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2015-03-03
Cezary Czaplewski
REMD with HOMOL_NSET>1 and single weight for all homolo...
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2015-02-25
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-02-25
Felipe Pineda
Merge branch 'master' of mmka.chem.univ.gda.pl:unres...
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2015-02-25
Cezary Czaplewski
respa now working without dfa weights
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2015-02-20
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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2015-02-20
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
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2015-02-19
Adam Sieradzan
EBE change in prerealese-3.2.1 make dummy atom idependent
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2015-02-16
Adam Sieradzan
poprawka w src_MD
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2015-02-16
Adam Sieradzan
Poprawiony src_MD-M gradient
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2015-02-12
Felipe Pineda
1st running version of UNRES HM by FP and AL
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2015-02-11
Adam Sieradzan
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2015-02-11
Adam Sieradzan
rozgrzebana minimalizacja
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2015-02-11
Adam Sieradzan
intro of SCCOR into src_MIN
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2015-01-24
Adam Liwo
Corrected refsys.f in src_MD-M
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2015-01-24
Dawid Jagieła
removed maxlik paths from cmake sources
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2015-01-23
Adam Liwo
refsys
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