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Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
[unres4.git]
/
source
/
unres
/
2019-11-13
Agnieszka Lipska
New ions represetation
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2019-11-12
Agnieszka Lipska
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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2019-11-12
Agnieszka Lipska
changes for new ion parametrization
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2019-11-05
Adam Sieradzan
more scaling time step
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2019-11-04
Adam Sieradzan
correction in random generation and time split
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2019-10-31
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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2019-10-31
Adam Sieradzan
random generation for nucleic acids
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2019-10-30
Łukasz Golon
fixes to NARES MREMD + traceback flag for debug
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2019-10-30
Adam Sieradzan
bugfix for icont in ions
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2019-09-30
Adam Sieradzan
bug fix for nares
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2019-09-16
Adam Sieradzan
critical bugfix for nucleic sequence reading
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2019-08-14
Adam Sieradzan
fix not working still problem in large maxmin
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2019-08-14
Adam Sieradzan
barrier for receive
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2019-08-14
Adam Sieradzan
trial of sync MREMD for minimization
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2019-08-12
Adam Sieradzan
corrected generation of random conformation for multichain
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2019-08-06
Adam Sieradzan
correction in gen_rand
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2019-08-06
Adam Sieradzan
correction of gen_rand_conf and preminim
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2019-07-11
Adam Sieradzan
critical bugfix for rand_conf multichain
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2019-06-07
Adam Sieradzan
critical bugfix NARES_UNRES interface
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2019-06-06
Adam Sieradzan
wham debug on for NARES
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2019-02-20
Adam Sieradzan
changes in parameters
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2019-01-30
Adam Sieradzan
changes in wham and cluser + cutoff corr
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2018-11-21
Adam Sieradzan
fix in iio_conf
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2018-11-21
Adam Sieradzan
small bugfix in readpdb
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2018-11-21
Adam Sieradzan
adding Debey screening and old torsion parm
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2018-11-08
Adam Sieradzan
debug off
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2018-11-06
Adam Sieradzan
DEbug off
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2018-11-06
Adam Sieradzan
bug fix in corr4
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2018-11-05
Adam Sieradzan
criticall bug fix in energy
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2018-10-16
Adam Sieradzan
changes in parameters set due to large accelatetions...
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2018-10-09
Adam Sieradzan
NEW CORR added to UNRES4
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2018-10-03
Adam Sieradzan
-2 charge for phosphorylatated
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2018-09-27
Adam Sieradzan
introduction of PBC to prot_cat
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2018-09-19
Adam Sieradzan
changes in lip parm and energy
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2018-05-07
Adam Sieradzan
renamining + shielding parallel
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2018-05-03
Adam Sieradzan
correction for gfortran
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2018-05-02
Adam Sieradzan
BUG found in SC-SC grad and FGPROC>1
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2018-05-02
Adam Sieradzan
MPI shield
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2018-04-30
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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2018-04-30
Adam Sieradzan
changes in shielding
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2018-04-18
Emilia Lubecka
added preminim
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2018-04-06
Emilia Lubecka
changes for added xdrfpdb
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2018-04-04
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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2018-04-04
Adam Sieradzan
extension tu fosforylated potentials
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2018-03-28
Emilia Lubecka
constr_dist problem fixed
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2018-03-23
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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2018-03-23
Adam Sieradzan
changes for phosphorylated amino-acid
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2018-02-15
Emilia Lubecka
debugging 5Dia
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2018-02-06
Emilia Lubecka
newest dihed constr added
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2018-02-06
Adam Sieradzan
critial bugfix for extconf
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2018-02-05
Adam Sieradzan
corrrection in energies (no trash)
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2018-01-30
Adam Sieradzan
CB to O3 change
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2018-01-30
Adam Sieradzan
changes to debug
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2018-01-29
Adam Sieradzan
DEBUG MODE ON segmentation fault
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2018-01-29
Adam Sieradzan
debug changes
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2018-01-29
Adam Sieradzan
changes in wham and unres
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2018-01-11
Adam Sieradzan
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...
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2018-01-11
Adam Sieradzan
correction in returnbox
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2018-01-09
Emilia Lubecka
Fivediag debugg
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2018-01-04
Adam Sieradzan
correct in readpdb and in fcopy allocate
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2017-12-28
Adam Sieradzan
in debug mode on
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2017-12-19
Adam Sieradzan
critical bug in set_matrices
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2017-12-19
Adam Sieradzan
some commit
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2017-12-12
Adam Sieradzan
parallel ions
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2017-11-30
Adam Sieradzan
psuedo finegraining for UCGM
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2017-11-30
Adam Sieradzan
correction in MREMD NPROC and writing and reading ...
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2017-11-29
Adam Sieradzan
working peptide-phosphate
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2017-11-27
Adam Sieradzan
working side-chain phosphate
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2017-11-22
Adam Sieradzan
working base with peptide group
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2017-11-05
Adam Sieradzan
working SC-base energy
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2017-09-29
Adam Sieradzan
working microcanonical for CA2+ protein
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2017-08-18
Adam Sieradzan
correction of gamsc
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2017-08-18
Adam Sieradzan
working microcanonical
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2017-08-17
Adam Sieradzan
correction for if; microcanonical working
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2017-08-17
Adam Sieradzan
MD changes micorcanononical not working
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2017-08-16
Adam Sieradzan
working gradient
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2017-08-11
Adam Sieradzan
energi calculation working (no weights!)
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2017-08-11
Adam Sieradzan
working ESBLOC
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2017-08-09
Adam Sieradzan
workink EVDW i EES for PP,SB,PSB- warning energies...
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2017-08-06
Adam Sieradzan
working torsional
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2017-08-06
Adam Sieradzan
adding ebend_nucl to UCGM+some further reading
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2017-08-04
Adam Sieradzan
Merge branch 'devel' into UCGM
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2017-08-04
Adam Sieradzan
debug for etube for too long wheightcard
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2017-08-03
Adam Sieradzan
split matrices working reading pdb
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2017-08-02
Adam Sieradzan
reading from extended mutliple sequence
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2017-08-01
Adam Sieradzan
The itype(;) extension to itype(:,:)
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2017-07-31
Adam Sieradzan
triss; AFM; Lorentz restrains included -debug might...
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2017-07-25
Adam Sieradzan
zmiany w MD
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2017-07-14
Adam Sieradzan
corrected rst file
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2017-07-14
Adam Sieradzan
working nano
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2017-07-07
Adam Sieradzan
working gradient for lipid and shielding
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2017-07-06
Adam Sieradzan
working energy for shield and lipid wrong gradient
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2017-05-04
Adam Sieradzan
working PBC
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2017-04-29
Adam Sieradzan
energy fr PBC workin ene,grad,symp_chek OK, for respa...
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2017-04-28
Adam Sieradzan
Gradient correct, 180deg problem unresolved
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2017-04-27
Adam Sieradzan
working gradient for ecorr (wcorrh)
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2017-04-27
Adam Sieradzan
changes for ees working (no split mode)
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2017-04-26
Adam Sieradzan
bug fix for vdwpp, vdwpp workin, wscp not working in...
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2017-04-26
Adam Sieradzan
working gradient for WSCP (no -respa only)
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2017-04-25
Adam Sieradzan
changes needed for respa for evdw
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