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unres.git
2017-09-29
Cezary Czaplewski
cmake pgf90
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2017-09-29
Cezary Czaplewski
isnan_pgi
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2017-09-28
Cezary Czaplewski
gfortran error
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2017-09-28
Cezary Czaplewski
gfortran error
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2017-09-27
Cezary Czaplewski
rm uscdiff
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2017-09-26
Cezary Czaplewski
rm uscdiff
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2017-09-26
Cezary Czaplewski
gfortran errors
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2017-09-26
Cezary Czaplewski
gfortran error
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2017-09-26
Cezary Czaplewski
cmake config typo
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2017-09-26
Cezary Czaplewski
gfortran wham and cluster -mcmodel=medium
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2017-09-26
Cezary Czaplewski
imax0 not in gfortran
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2017-09-25
Cezary Czaplewski
dimensions
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2017-08-26
Cezary Czaplewski
files for opt-wtfsa-2 and chainbuild_ext
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2017-08-25
Cezary Czaplewski
remd random start loop until low ene
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2017-08-12
Cezary Czaplewski
multichain cleaning output
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2017-08-12
Cezary Czaplewski
multichain cluster can select number of clusters instea...
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2017-08-12
Cezary Czaplewski
unres multichain extconf MD chainbuild
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2017-03-21
Cezary Czaplewski
compiler directive UNROLL(0) in eturn3
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2017-03-10
Cezary Czaplewski
correct gradient on cray okeanos
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2017-03-10
Cezary Czaplewski
Adasko D-aminoacid correction
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2017-03-09
Cezary Czaplewski
ctest src_MD-M ref ene and missing files
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2017-03-09
Cezary Czaplewski
ctest src_MD-M corrections
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2017-03-09
Cezary Czaplewski
ctest checkgrad ref ene and limits
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2017-03-04
Cezary Czaplewski
ctest checkgrad
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2017-03-04
Cezary Czaplewski
ctest
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2017-03-04
Cezary Czaplewski
ctest ene multichain
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2017-03-03
Cezary Czaplewski
ctest too large output from some tests
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2017-03-03
Cezary Czaplewski
ctest multichain
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2017-03-02
Cezary Czaplewski
ctest wham cluster
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2017-02-28
Cezary Czaplewski
ctest energy homology test
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2017-02-28
Cezary Czaplewski
ctest correction
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2017-02-28
Cezary Czaplewski
ctest correction
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2017-02-28
Cezary Czaplewski
ctest dfa and homology
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2017-02-27
Cezary Czaplewski
ctest corrections
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2017-02-27
Cezary Czaplewski
ctest minim cart test not working for prota.pdb using...
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2017-02-27
Cezary Czaplewski
ctest checkgrad added
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2017-02-27
Cezary Czaplewski
checkgrad after minim with return code <> 4
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2017-02-24
Cezary Czaplewski
cluster wham src-M corrections to match unres energy
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2017-02-24
Cezary Czaplewski
wham src-M corrections to match unres energy
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2017-02-23
Cezary Czaplewski
checkgrad_inc added to input for checkgrad cart
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2017-02-23
Cezary Czaplewski
homology dihederal i-3 gradient correction src_MD
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2017-02-22
Cezary Czaplewski
homology dihederal i-3 gradient correction
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2017-02-22
Cezary Czaplewski
fix checkgrad usampl conflict with homology
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2017-02-22
Cezary Czaplewski
corrections to numerical and sccor analytical gradient
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2017-02-16
Cezary Czaplewski
energy of unres src_MD-M match prerelease
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2016-09-14
Cezary Czaplewski
increase to 20 max nset waga_homology(20)
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2016-09-13
Cezary Czaplewski
HOMOL_NSET in wham input keyword correction
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2016-08-24
Cezary Czaplewski
Lorentzian restraints on distances in cluster_wham
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2016-08-24
Cezary Czaplewski
Lorentzian restraints on distances in wham
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2016-08-23
Cezary Czaplewski
Lorenz restraints on distances
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2016-07-04
Cezary Czaplewski
multichain debug print removed (no fort.2 file)
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2016-07-04
Cezary Czaplewski
multichain maxres=1000
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2016-06-26
Cezary Czaplewski
wham also in single chain ignores conf. energies>10E6
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2016-06-19
Cezary Czaplewski
correction for idihconstr_end_homo, no differ in wham now
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2016-06-14
Cezary Czaplewski
multichain wham and cluster_wham use readpdb_template
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2016-06-11
Cezary Czaplewski
correction to the last commit - cleaning of homo restraints
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2016-06-10
Cezary Czaplewski
multichain wham ignores conf. energies>10E6 and speed...
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2016-06-08
Cezary Czaplewski
single chain correction of dihedral homology restraints...
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2016-06-08
Cezary Czaplewski
unres src_MD max_template=25
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2016-05-25
Cezary Czaplewski
intel compiler option correction for wham/src-M
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2016-05-19
Cezary Czaplewski
minim and preminim in cart for large proteins
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2016-05-19
Cezary Czaplewski
start_from_models working with multichain
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2016-05-19
Cezary Czaplewski
correction of dihedral homology restraints phi(i+3)
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2016-05-12
Cezary Czaplewski
MaxT_h=36
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2016-05-12
Cezary Czaplewski
the first working version of multichain homology
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2016-05-10
Cezary Czaplewski
PARAM update ext
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2016-05-10
Cezary Czaplewski
PARAM update ext
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2016-05-10
Cezary Czaplewski
update of PARAM - new maxliq and ext for src-M parameters
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2016-05-10
Cezary Czaplewski
updates from src_MD to src_MD-M for unres
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2016-05-05
Cezary Czaplewski
dfa wham and cluster corrections
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2016-05-05
Cezary Czaplewski
read2sigma in wham and cluster_wham
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2016-04-29
Cezary Czaplewski
DIST2_CUT correction
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2016-04-29
Cezary Czaplewski
next correction to last commit with DIST2_CUT
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2016-04-29
Cezary Czaplewski
correction to last commit with DIST2_CUT
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2016-04-29
Cezary Czaplewski
DIST2_CUT introduced for homology to remove restraints
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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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