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RASPA2
NO LONGER UPDATED. Use the official repository.
https://github.com/iraspa/RASPA2
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Predicting adsorption behavior using GCMC Simulation
#57
Ishan0511
opened
4 years ago
1
how to write a cif file readable by RASPA
#56
assoua
opened
4 years ago
0
How to get a accurate Forcefield of a flexible MOFs?
#55
Yang-LZ
opened
4 years ago
0
How to set the chemical potential in RASPA2?
#54
Leonenor
closed
4 years ago
0
how to calculate isosteric adsorption heat with RASPA?
#53
assoua
opened
4 years ago
0
iRASPA forum: for RASPA community
#52
Zhaoli2042
opened
4 years ago
0
how to run example given in git?
#51
dzy-tju
opened
4 years ago
0
how to import Materials to RASPA2
#50
assoua
opened
4 years ago
4
how to import the materials to RASPA2
#49
assoua
closed
4 years ago
0
CO.def
#48
reshujose91
opened
4 years ago
1
RASPA2 Compilation with MPI
#47
kumarvirendra
opened
4 years ago
5
how to check fftw3, blas, lapack installed with raspa2
#46
friendly0115
opened
4 years ago
8
how run RASPA2
#45
assoua
opened
4 years ago
2
FEYNMAN HIBBS LENNARD JONES
#44
shaochenzhang
closed
5 years ago
1
RASPA2 & IPython Notebook
#43
almolsim
opened
5 years ago
4
Net Charge not zero
#42
quantumcoyote
opened
5 years ago
0
Results verification
#41
mplebanski
opened
5 years ago
0
Position x.y.z
#40
arsgk
opened
5 years ago
0
Could RASPA 2.0 utilizes GPU?
#39
ppropess
opened
5 years ago
0
GCMC problem: Extraordinarily high N2 capacity in ZIF8
#38
kich2018
opened
5 years ago
0
Cif Symmetry problem
#37
MaciejStrzempek
closed
6 years ago
0
Question: Enrgy bias support
#36
AlleksD
opened
6 years ago
0
TraPPE forcefield file for water
#35
AlleksD
opened
6 years ago
2
How to convet cif file to cif file with P1symmetry
#34
reshujose91
opened
6 years ago
6
Markdown of your readme is slightly broken
#33
marioa
opened
6 years ago
0
Update toluene.def
#32
remseven
closed
6 years ago
3
Upddate o-xylene.def
#31
remseven
closed
6 years ago
0
Fixed bug in GCMC heat of adsorption calculation
#30
EfremBraun
closed
6 years ago
0
WARNING: THERE ARE ATOM-PAIRS WITH NO VDW INTERACTION
#29
Biswa72
opened
7 years ago
1
RASPA and electric fields
#28
pufopc
closed
7 years ago
2
The energy conservation problem of C5
#27
headhuanglan
closed
7 years ago
1
MakeGrid issue of N2
#26
headhuanglan
closed
7 years ago
3
MIL-100 and MIL-101 cif with symmetry
#25
lorenzo91
opened
7 years ago
4
No file in Output directory
#24
cqbaoyi
opened
7 years ago
5
Problem running some of the examples on mac
#23
mholmboe
opened
7 years ago
2
Installation on Windows
#22
Fyrthir
opened
7 years ago
5
Does not print any output beyond certain volume fraction of the adsorbate
#21
joyjitkundu032
opened
7 years ago
1
Seg fault that depends on number of atoms in .cif
#20
CorySimon
opened
8 years ago
1
Mac vs. Linux `join` behavior
#19
patrickfuller
closed
8 years ago
3
Simulation is Overriding my Requested Molecule Count
#18
JasonMick
closed
8 years ago
3
Python Library Not Found?
#17
JasonMick
closed
8 years ago
5
Added warning for inappropriate number of unit cells
#16
ycolon
closed
9 years ago
0
Update decane.def
#15
vargaslo
closed
9 years ago
0
Update output.c
#14
vargaslo
closed
9 years ago
0
Update cbmc.c
#13
vargaslo
closed
9 years ago
2
Reduce Pointer Nesting
#12
patrickfuller
opened
9 years ago
0
Don't cast `malloc` / `calloc`
#11
patrickfuller
opened
9 years ago
0
High-Throughput Screening Reliability
#10
patrickfuller
opened
9 years ago
3
Overarching Architecture
#9
patrickfuller
opened
9 years ago
0
Streaming functionality cross-platform
#8
patrickfuller
opened
9 years ago
1
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