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changes in lip parm and energy
[unres4.git]
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source
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unres
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data
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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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2018-04-18
Emilia Lubecka
added preminim
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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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2018-02-06
Emilia Lubecka
newest dihed constr added
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2018-01-30
Adam Sieradzan
changes to debug
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2018-01-29
Adam Sieradzan
changes in wham and unres
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2018-01-11
Adam Sieradzan
correction in returnbox
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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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2017-08-17
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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2017-08-02
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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2017-07-14
Adam Sieradzan
working nano
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2017-07-06
Adam Sieradzan
working energy for shield and lipid wrong gradient
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2017-04-25
Adam Sieradzan
PBC working for EGB (only)
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2017-04-20
Emilia Lubecka
range of arrays: MaxProcs to NProcs
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2017-04-20
Emilia Lubecka
corrections of max... ranges of arrays
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2017-04-14
Cezary Czaplewski
NEWGRAD added to unres Makefile and UNRES_NEWGRAD to...
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2016-10-14
Cezary Czaplewski
unres_package_Oct_2016 from emilial
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