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12 votes
2 answers
718 views

How to understand the spin of exciton?

2 votes
0 answers
14 views

Martini 3 CG water not becoming spherical under NVT

1 vote
0 answers
12 views

Elastic constants calculation

2 votes
1 answer
52 views

How to transform fractionary coordinates into cartesian?

4 votes
2 answers
214 views

Scales for simulation

1 vote
0 answers
14 views

Selecting the time lag and time window in calculating an MSD

8 votes
1 answer
114 views

Which output file from CASTEP after geometry optimization is like with the CONTCAR from VASP?

3 votes
0 answers
21 views

Scripts to extract data from MOPAC calculations?

1 vote
0 answers
41 views

What would the items look like if we put them on a length scale?

15 votes
2 answers
413 views

What are the types of pseudopotentials?

4 votes
0 answers
21 views

About the mechanism of opening of the band gap in topological insulator with the inclusion of SOC

4 votes
1 answer
63 views

How to run SCRF in Gaussian with extra basis?

4 votes
0 answers
21 views

The polarization lattice of a non-polar one dimensional chain

4 votes
1 answer
44 views

SIESTA Compilation

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