qusers qsource issues - Githubissues

qusers / qsource

Source for the Molecular Dynamics Package Q

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GPL License

#47 FlorianvdEnt closed 2 years ago
3
Qdyn6p mpi error trying on intel and openmpi

#46 klaudia-dais closed 7 years ago
1
Option to choose random number seed from system random number generator

#45 acmnpv closed 7 years ago
1
Fixes for OPLSAA2015 FF

#44 acmnpv opened 7 years ago
0
Cosmetic fix in qcalc output.

#43 mpurg closed 7 years ago
3
Bug fix for qfep

#42 acmnpv closed 7 years ago
2
Paul/qcp

#41 mallu2 closed 7 years ago
4
Bugfix for solvation center selection

#40 acmnpv closed 7 years ago
4
angle_couplings and torsions_couplings sections in FEP file not read properly

#39 mpurg closed 7 years ago
0
Fix for issue #37

#38 acmnpv closed 7 years ago
0
restraints to out of bounds atoms will set the restraints energy to infinity

#37 Tdriant closed 7 years ago
2
qamber14 v0.2

#36 mpurg closed 7 years ago
3
Change to Floating point cutoff in trigonometry routines

#35 acmnpv closed 7 years ago
6
Minor formatting fix in qfep.f90

#34 mpurg closed 7 years ago
0
Add individual file names for RMSD calc

#33 acmnpv closed 7 years ago
2
Fixed qcalc5 garbage output with residue nonbond monitor calculations.

#32 mpurg closed 7 years ago
0
Development/paul

#31 acmnpv closed 7 years ago
1
Addition to manual

#30 acmnpv closed 8 years ago
2
Small fixes for ff/oplsaa

#29 mpurg closed 8 years ago
6
Small fixes in ff/oplsaa

#28 mpurg closed 8 years ago
0
Amber14SB ported from AmberTools16

#27 mpurg closed 8 years ago
3
Qoplsaa fixes, Qamber14sb addition

#26 mpurg closed 8 years ago
1
Fixed the way qprep5 reads and writes PDBs

#25 mpurg closed 8 years ago
3
Fix for cryptic divide by zero error in qprep5

#24 acmnpv closed 8 years ago
0
HOTFIX for PBC Q-Protein atoms list generation

#23 acmnpv closed 8 years ago
1
Hotfix for issue 21

#22 acmnpv closed 8 years ago
1
qcalc: qangle energies too high

#21 fabstm opened 8 years ago
4
Hard coded limits in qprep and qatom

#20 acmnpv opened 8 years ago
0
Single precision builds fail test suite

#19 acmnpv opened 9 years ago
4
Ever seen and orte_init error on running qdynp?

#18 esguerra closed 7 years ago
2
Hanoch Senderowitz problem using qfep on .en files with more than 1000000 steps

#17 esguerra closed 9 years ago
4
Compiler dependent crashes

#16 acmnpv opened 9 years ago
2
Order of energy files in qfep input changes results

#15 acmnpv opened 9 years ago
0
Parsing of torsion parameters

#14 acmnpv closed 9 years ago
3
Development/miha

#13 mpurg closed 9 years ago
0
Input file parsing bug

#12 mpurg closed 9 years ago
2
Odd behaviour when declaring three states in .fep file but not on .inp file

#11 esguerra closed 7 years ago
6
Bug report on use of soft_pairs larger than 6.

#10 esguerra closed 9 years ago
1
Parallel: Shake Error after couple minutes. Serial: No error.

#9 amrein opened 9 years ago
6
-static-intel instead of -i-static which is deprecated.

#8 esguerra opened 9 years ago
0
QFEP is broken, with too many files

#7 amrein opened 9 years ago
4
Milestones

#6 acmnpv opened 9 years ago
6
qcalc qatom arrays

#5 acmnpv closed 9 years ago
1
QPREP: Solvent Recognition

#4 amrein closed 9 years ago
6
Qprep5: Auto GAP / TER Detection

#3 amrein closed 9 years ago
6
Assignment of random_seed

#2 crisslind closed 7 years ago
2
Not more than 80 characters of line are parsed.

#1 amrein opened 10 years ago
5