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Rubi Agrawal's user avatar
Rubi Agrawal's user avatar
Rubi Agrawal's user avatar
Rubi Agrawal
  • Member for 6 months
  • Last seen this week
6 votes
1 answer
181 views

How to convert MoO3 bulk structure to MoO3 (010) plane surface via VESTA software?

6 votes
1 answer
190 views

Speed of atom from kinetic energy of molecule

5 votes
1 answer
77 views

How can one create various arrangements of two or more types of atoms (like O, N etc.) with distinct coverages on a metal surface?

5 votes
1 answer
66 views

How to convert all structure coordinates in .traj file to separate .txt files (e.g. POSCAR format files)?

5 votes
0 answers
27 views

How can calculate length or coordinate of any molecule in different quantum state [like (rotational quantum state)j=2] with any software or code?

4 votes
1 answer
210 views

Random velocity generation

4 votes
1 answer
153 views

How to make Pd(111) supercell (√3×√3)R30 via VESTA

3 votes
1 answer
99 views

Making Deuterium POTCAR file for optimization in VASP software

3 votes
1 answer
126 views

Controlling Initial Velocities in NVE Trajectory Simulations with VASP

2 votes
1 answer
68 views

Equilibrating Surface Temperature Through NVT Ensemble Ab Initio Molecular Dynamics

2 votes
1 answer
234 views

Absorption enthaply at different temprature in VASP software via ab initio molecular dynamics

2 votes
1 answer
49 views

How to make initial trajectory for incident A2 molecule on any surface?

2 votes
1 answer
229 views

Choice of SMASS for AIMD simulations in VASP