[gmx-users] g_distMat: A tool to calculate average min-distance matrix on multiple CPU cores

[rajendra kumar]

Dear GROMACS Users,

I have wrote a small tool g_distMat (https://github.com/rjdkmr/g_distMat).
It is almost similar to the g_mdmat.

Features:
> Average minimum-distance matrix (residue-wise) between two index groups
> Related Standard deviation and variance matrix
> Fraction of Contacts(map) over the trajectory for residues that are
within cut-off distance
> Parallel Calculation: uses multiple cores of CPU. Multi-threading using
pthread library.


With best regards,
Rajendra