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adding the homology
[unres4.git]
/
source
/
2022-01-19
Anna Antoniak
adding the homology
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commitdiff
2021-05-21
Anna Antoniak
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2021-05-21
Anna Antoniak
introdaction of homology into UNICORN
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commitdiff
2021-04-06
Adam Sieradzan
coment debug
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commitdiff
2021-04-06
Adam Sieradzan
comment debug
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commitdiff
2021-03-31
Adam Sieradzan
critical bug fix for ions langvin and fix pdb output...
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commitdiff
2021-03-16
Adam Sieradzan
correction in nucleic acid wham and in unres ions
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commitdiff
2021-01-20
Adam Sieradzan
correcation in ion param and dyn_ss
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commitdiff
2020-11-12
Adam Sieradzan
minor corrections in energy
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commitdiff
2020-11-05
Adam Sieradzan
correction in new ions and clusterfix
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commitdiff
2020-10-09
Adam Sieradzan
corrections in shift
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commitdiff
2020-09-30
Anna Antoniak
Implementation of ions into NARES
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commitdiff
2020-09-28
Adam Sieradzan
changes in cation parameter
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commitdiff
2020-09-28
Anna Antoniak
added lipid and to_box subroutine to other energies
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commitdiff
2020-09-20
Anna Antoniak
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2020-09-20
Anna Antoniak
corrections in box
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commitdiff
2020-09-19
Adam Sieradzan
emomo correction
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commitdiff
2020-09-17
Adam Sieradzan
small changes in cation cation interactions and wham...
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commitdiff
2020-05-19
Adam Sieradzan
Lipids for NEWCORR good gradient
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commitdiff
2020-05-15
Adam Sieradzan
critical fix in Langevin
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commitdiff
2020-05-07
Adam Sieradzan
changes in ions
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commitdiff
2020-03-19
Adam Sieradzan
changes in wham
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commitdiff
2020-03-18
Adam Sieradzan
working cutoff
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commitdiff
2020-03-11
Adam Sieradzan
changes in wham debug on
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commitdiff
2020-03-03
Adam Sieradzan
adding contact map
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commitdiff
2020-01-03
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2020-01-03
Adam Sieradzan
debug on for ions
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commitdiff
2020-01-03
Agnieszka Lipska
metal ions and protein interaction parameters - correct...
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commitdiff
2019-12-21
Adam Sieradzan
ion grad ok, debug on, parameter are wrong for ions
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commitdiff
2019-12-18
Adam Sieradzan
wham correction for large energy difference
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commitdiff
2019-12-15
Łukasz Golon
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2019-12-14
Łukasz Golon
distance constraint energy calculation in wham
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commitdiff
2019-11-25
Adam Sieradzan
working gradient for cations
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commitdiff
2019-11-22
Łukasz Golon
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2019-11-22
Łukasz Golon
wider alpha range in gen_side
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commitdiff
2019-11-22
Adam Sieradzan
new ecat_prot energy is computed
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commitdiff
2019-11-22
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2019-11-20
Adam Sieradzan
changes in wham names and trial in MD
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commitdiff
2019-11-13
Agnieszka Lipska
modified: io_config.F90
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commitdiff
2019-11-13
Agnieszka Lipska
New ions represetation
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commitdiff
2019-11-12
Agnieszka Lipska
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2019-11-12
Agnieszka Lipska
changes for new ion parametrization
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commitdiff
2019-11-12
Adam Sieradzan
trial for gen_rand
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commitdiff
2019-11-05
Adam Sieradzan
more scaling time step
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commitdiff
2019-11-04
Adam Sieradzan
correction in random generation and time split
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commitdiff
2019-10-31
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2019-10-31
Adam Sieradzan
random generation for nucleic acids
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commitdiff
2019-10-30
Łukasz Golon
fixes to NARES MREMD + traceback flag for debug
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commitdiff
2019-10-30
Łukasz Golon
tttest
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commitdiff
2019-10-30
Adam Sieradzan
bugfix for icont in ions
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commitdiff
2019-09-30
Adam Sieradzan
bug fix for nares
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commitdiff
2019-09-16
Adam Sieradzan
critical bugfix for nucleic sequence reading
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commitdiff
2019-08-21
Adam Sieradzan
bug fix for ensamble
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commitdiff
2019-08-19
Adam Sieradzan
bugfix for pdbchain and for vdwpp weigth reading
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commitdiff
2019-08-14
Adam Sieradzan
fix not working still problem in large maxmin
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commitdiff
2019-08-14
Adam Sieradzan
barrier for receive
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commitdiff
2019-08-14
Adam Sieradzan
trial of sync MREMD for minimization
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commitdiff
2019-08-12
Adam Sieradzan
corrected generation of random conformation for multichain
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commitdiff
2019-08-06
Adam Sieradzan
correction in gen_rand
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commitdiff
2019-08-06
Adam Sieradzan
correction of gen_rand_conf and preminim
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commitdiff
2019-07-11
Adam Sieradzan
critical bugfix for rand_conf multichain
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commitdiff
2019-06-09
Adam Sieradzan
working wham and cluster for NARES_UNRES
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commitdiff
2019-06-08
Adam Sieradzan
Zmiany klaster - wylaczenia CA-CA dla DNA
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commitdiff
2019-06-07
Adam Sieradzan
critical bugfix NARES_UNRES interface
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commitdiff
2019-06-06
Adam Sieradzan
wham debug on for NARES
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commitdiff
2019-02-20
Adam Sieradzan
changes in parameters
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commitdiff
2019-01-30
Adam Sieradzan
changes in wham and cluser + cutoff corr
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commitdiff
2018-11-21
Adam Sieradzan
fix in iio_conf
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commitdiff
2018-11-21
Adam Sieradzan
small bugfix in readpdb
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commitdiff
2018-11-21
Adam Sieradzan
adding Debey screening and old torsion parm
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commitdiff
2018-11-08
Adam Sieradzan
debug off
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commitdiff
2018-11-06
Adam Sieradzan
DEbug off
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commitdiff
2018-11-06
Adam Sieradzan
bug fix in corr4
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commitdiff
2018-11-05
Adam Sieradzan
criticall bug fix in energy
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commitdiff
2018-10-16
Adam Sieradzan
changes in parameters set due to large accelatetions...
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commitdiff
2018-10-09
Adam Sieradzan
NEW CORR added to UNRES4
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commitdiff
2018-10-03
Adam Sieradzan
-2 charge for phosphorylatated
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commitdiff
2018-09-27
Adam Sieradzan
introduction of PBC to prot_cat
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commitdiff
2018-09-19
Adam Sieradzan
changes in lip parm and energy
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commitdiff
2018-05-07
Adam Sieradzan
renamining + shielding parallel
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commitdiff
2018-05-03
Adam Sieradzan
correction for gfortran
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commitdiff
2018-05-02
Adam Sieradzan
BUG found in SC-SC grad and FGPROC>1
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commitdiff
2018-05-02
Adam Sieradzan
MPI shield
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commitdiff
2018-04-30
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2018-04-30
Adam Sieradzan
changes in shielding
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commitdiff
2018-04-18
Emilia Lubecka
added preminim
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commitdiff
2018-04-18
Emilia Lubecka
added xdrfpdb
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commitdiff
2018-04-06
Emilia Lubecka
changes for added xdrfpdb
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commitdiff
2018-04-04
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2018-04-04
Adam Sieradzan
extension tu fosforylated potentials
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commitdiff
2018-03-28
Emilia Lubecka
constr_dist problem fixed
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commitdiff
2018-03-23
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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commitdiff
2018-03-23
Adam Sieradzan
changes for phosphorylated amino-acid
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commitdiff
2018-02-15
Emilia Lubecka
debugging 5Dia
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commitdiff
2018-02-06
Emilia Lubecka
newest dihed constr added
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commitdiff
2018-02-06
Adam Sieradzan
critial bugfix for extconf
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commitdiff
2018-02-05
Adam Sieradzan
corrrection in energies (no trash)
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commitdiff
2018-01-30
Adam Sieradzan
CB to O3 change
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commitdiff
2018-01-30
Adam Sieradzan
changes to debug
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commitdiff
2018-01-29
Adam Sieradzan
DEBUG MODE ON segmentation fault
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