megamence
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3 answers
18 votes
758 views
4 bookmarks
Ising model: How can I spot the critical point?
2 answers
16 votes
844 views
Flying ice cube effect in molecular dynamics?
2 answers
14 votes
532 views
1 bookmarks
Is there a more efficient hard sphere packing algorithm?
2 answers
14 votes
200 views
1 bookmarks
Finding parameters for a molecule in various forcefields
2 answers
12 votes
379 views
What kind of systems do we need to coarse-grain to observe interesting phenomena?
1 answers
12 votes
209 views
How to get more significant digits from OpenBabel?
1 answers
11 votes
163 views
Unable to recreate data for benzene from paper in GROMACS 2020.5
1 answers
10 votes
101 views
1 bookmarks
Understanding the rigorous bridge between atomistic and coarse-grained simulations
2 answers
10 votes
291 views
Algorithm for calculating dielectric constant of water TIP3P
1 answers
9 votes
129 views
1 bookmarks
What is the physical meaning of the q in Fourier transforms of correlation functions?
1 answers
9 votes
115 views
Normalization condition in evaluating the radial distribution function for a hard-spheres system
1 answers
9 votes
125 views
Derivation on correlation function and response functions in polymer physics
1 answers
9 votes
121 views
Error running psi4 on charged molecules
1 answers
9 votes
413 views
1 bookmarks
Using OpenBabel or RDKIT Python API to generate conformers from a SMILES string
2 answers
9 votes
75 views
Evaluating the MSD of my simulation
1 answers
9 votes
479 views
2 bookmarks
Using the VACF command in LAMMPS to get the velocity autocorrelation function
0 answers
8 votes
92 views
How to go from tinker parameters to a GROMACS itp file, specifically for dihedrals?
1 answers
8 votes
115 views
1 bookmarks
Functional derivatives in DFT
1 answers
8 votes
173 views
Modelling water using the TIP3P flexible system
2 answers
8 votes
256 views
2 bookmarks
How do I figure out how many monomer configurations I need for my simulation?
1 answers
7 votes
82 views
1 bookmarks
How often does one have to run polymer Monte Carlo moves to effectively sample phase space?
1 answers
7 votes
57 views
Very slow performance for an OPLS-AA methanol simulation
0 answers
7 votes
73 views
Deriving relations for a hard sphere phase diagram
1 answers
7 votes
61 views
How to go from Tinker parameter file to GROMACS topology file for improper and proper dihedrals?
0 answers
6 votes
35 views
1 bookmarks
Benchmarking Monte Carlo simulations of polymers
1 answers
6 votes
46 views
Solving for the deviation in the polymer volume fraction under the random phase approximation
0 answers
6 votes
48 views
Evaluating $C_v$ for one mole $H_2$ molecules in a quantum simulation
0 answers
5 votes
36 views
How to use the HNC approximation to find the change in grand potential
1 answers
5 votes
428 views
Error in GROMACS for adding ions to a solution
1 answers
5 votes
68 views
Derivation of probability density of isolated polymers