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ctest src_MD-M corrections
[unres.git]
/
source
/
unres
/
2017-03-04
Cezary Czaplewski
ctest ene multichain
tree
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commitdiff
2017-03-03
Cezary Czaplewski
ctest too large output from some tests
tree
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commitdiff
2017-03-03
Cezary Czaplewski
ctest multichain
tree
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commitdiff
2017-02-28
Cezary Czaplewski
ctest dfa and homology
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commitdiff
2017-02-27
Cezary Czaplewski
ctest checkgrad added
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commitdiff
2017-02-27
Cezary Czaplewski
checkgrad after minim with return code <> 4
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commitdiff
2017-02-23
Cezary Czaplewski
checkgrad_inc added to input for checkgrad cart
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commitdiff
2017-02-23
Cezary Czaplewski
homology dihederal i-3 gradient correction src_MD
tree
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commitdiff
2017-02-22
Cezary Czaplewski
homology dihederal i-3 gradient correction
tree
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commitdiff
2017-02-22
Cezary Czaplewski
fix checkgrad usampl conflict with homology
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commitdiff
2017-02-22
Cezary Czaplewski
corrections to numerical and sccor analytical gradient
tree
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commitdiff
2017-02-16
Cezary Czaplewski
energy of unres src_MD-M match prerelease
tree
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commitdiff
2016-08-23
Cezary Czaplewski
Lorenz restraints on distances
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commitdiff
2016-07-04
Cezary Czaplewski
multichain debug print removed (no fort.2 file)
tree
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commitdiff
2016-07-04
Cezary Czaplewski
multichain maxres=1000
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commitdiff
2016-06-19
Cezary Czaplewski
correction for idihconstr_end_homo, no differ in wham now
tree
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commitdiff
2016-06-14
Cezary Czaplewski
multichain wham and cluster_wham use readpdb_template
tree
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commitdiff
2016-06-11
Cezary Czaplewski
correction to the last commit - cleaning of homo restraints
tree
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commitdiff
2016-06-10
Cezary Czaplewski
multichain wham ignores conf. energies>10E6 and speed...
tree
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commitdiff
2016-06-08
Cezary Czaplewski
single chain correction of dihedral homology restraints...
tree
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commitdiff
2016-06-08
Cezary Czaplewski
unres src_MD max_template=25
tree
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commitdiff
2016-05-19
Cezary Czaplewski
minim and preminim in cart for large proteins
tree
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commitdiff
2016-05-19
Cezary Czaplewski
start_from_models working with multichain
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commitdiff
2016-05-19
Cezary Czaplewski
correction of dihedral homology restraints phi(i+3)
tree
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commitdiff
2016-05-10
Cezary Czaplewski
updates from src_MD to src_MD-M for unres
tree
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commitdiff
2016-04-29
Cezary Czaplewski
DIST2_CUT correction
tree
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commitdiff
2016-04-29
Cezary Czaplewski
next correction to last commit with DIST2_CUT
tree
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commitdiff
2016-04-29
Cezary Czaplewski
correction to last commit with DIST2_CUT
tree
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commitdiff
2016-04-29
Cezary Czaplewski
DIST2_CUT introduced for homology to remove restraints
tree
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commitdiff
2016-04-29
Cezary Czaplewski
ctest -DUNRES_MPIRUN=1 for tryton
tree
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commitdiff
2016-04-29
Cezary Czaplewski
sigma read from *.sco without 0.5d0*(rescore_tmp+0...
tree
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commitdiff
2016-04-28
Cezary Czaplewski
mremd with homology constrains can start each replica...
tree
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commitdiff
2016-04-28
Cezary Czaplewski
ctest for src-M are off
tree
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commitdiff
2016-04-27
Cezary Czaplewski
unres_pdb last dummy residue corrected as in prerelease
tree
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commitdiff
2016-04-27
Cezary Czaplewski
ctest copied from prerelease
tree
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commitdiff
2016-04-22
Cezary Czaplewski
cmake -DUNRES_DFA to switch on DFA in unres
tree
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commitdiff
2016-04-12
Cezary Czaplewski
first and last GLY in seq gives correct energy in unres...
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
2016-03-03
Cezary Czaplewski
corrections to changes form nostromo
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commitdiff
2016-03-03
Cezary Czaplewski
changes from nostromo
tree
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commitdiff
2016-02-17
Cezary Czaplewski
correction for homol_nset>1 and waga_homology(iset...
tree
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commitdiff
2016-01-28
Cezary Czaplewski
max_template=25
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commitdiff
2016-01-28
Cezary Czaplewski
all CMakeLists.txt updated with corrected names and...
tree
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commitdiff
2015-11-30
Cezary Czaplewski
Ehomology printout with PRINT_COMPON
tree
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commitdiff
2015-11-30
Cezary Czaplewski
timlim function ovrtim only on master and MPI_Bcast
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commitdiff
2015-11-22
Cezary Czaplewski
CONSTR_HOMOL in mutlichain, debug and output cleaning
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
2015-10-23
Cezary Czaplewski
preminim in multichain code
tree
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commitdiff
2015-10-20
Cezary Czaplewski
changes to avoid problems with MPI_Scatterv in mpich2...
tree
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commitdiff
2015-10-20
Cezary Czaplewski
Adasko's changes to ebend
tree
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commitdiff
2015-10-08
Cezary Czaplewski
energy_dec works with etors_d
tree
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commitdiff
2015-10-06
Cezary Czaplewski
unres src_MD-M from branch Multichain
tree
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commitdiff
2015-09-30
Cezary Czaplewski
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-09-30
Cezary Czaplewski
cutoff for dfa beta formation to speed up calculations
tree
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commitdiff
2015-08-01
Cezary Czaplewski
read2sigma - now without this option code works as...
tree
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commitdiff
2015-07-31
Cezary Czaplewski
restoring read2sigma code after wrong merge
tree
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commitdiff
2015-07-31
Cezary Czaplewski
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-07-31
Cezary Czaplewski
new format of read2sigma *sco files (res number in...
tree
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commitdiff
2015-07-31
Adam Liwo
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-07-31
Adam Liwo
By AL: fixed FGPROCS>1 problem in HMREMD; iset passed...
tree
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commitdiff
2015-07-28
Cezary Czaplewski
bugfix for read2sigma with different domain definition...
tree
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commitdiff
2015-07-21
Cezary Czaplewski
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-07-21
Cezary Czaplewski
read2sigma supports separate domain definition in...
tree
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commitdiff
2015-07-17
Adam Liwo
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-07-17
Adam Liwo
Added Makefiles
tree
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commitdiff
2015-07-17
Cezary Czaplewski
the first version of READ2SIGMA - the same domains...
tree
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commitdiff
2015-06-28
Adam Liwo
Fixes to compile WHAM and CLUSTER on AIX (nostromo...
tree
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commitdiff
2015-06-17
Adam Liwo
Added ifdefs to include/exlucde DFA becuase of the...
tree
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commitdiff
2015-06-12
Adam Liwo
Fixed the homology gradient in finegrain mode
tree
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commitdiff
2015-06-07
Adam Liwo
Added an option to compile unres, wham, and cluster...
tree
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commitdiff
2015-06-07
Adam Liwo
Fixes made in connection to Hamiltonian replica exchang...
tree
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commitdiff
2015-05-14
Adam Liwo
Fixed the following components:
tree
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commitdiff
2015-05-07
Cezary Czaplewski
cmake compilation for cluster and wham repaired
tree
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commitdiff
2015-05-06
Cezary Czaplewski
minimization in int works with FGPROCS>1
tree
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commitdiff
2015-04-16
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-04-16
Felipe Pineda
WHAM and CLUSTER with HM restraints by AL and FP
tree
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commitdiff
2015-03-17
Cezary Czaplewski
remd with homol_nset>1 working with FG parallelization
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
2015-03-06
Felipe Pineda
Lorentzian-type distance restraint energy implemented
tree
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commitdiff
2015-03-04
Felipe Pineda
common.control cleaning
tree
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commitdiff
2015-03-04
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-03-04
Felipe Pineda
After final fix by AL
tree
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commitdiff
2015-03-03
Cezary Czaplewski
REMD with HOMOL_NSET>1 and single weight for all homolo...
tree
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commitdiff
2015-02-25
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-02-25
Felipe Pineda
Merge branch 'master' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2015-02-25
Cezary Czaplewski
respa now working without dfa weights
tree
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commitdiff
2015-02-20
Felipe Pineda
Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...
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
2015-02-12
Felipe Pineda
1st running version of UNRES HM by FP and AL
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
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