- libboost-mpi1.83.0 (>= 1.83.0)
- libboost-serialization1.83.0 (>= 1.83.0)
- libboost-thread1.83.0 (>= 1.83.0)
- libc6 (>= 2.38)
- libgcc-s1 (>= 3.0)
- libgomp1 (>= 6)
- liblapacke (>= 3.12.0)
- libopenblas0
- libopenmpi40 (>= 5.0.6)
- libstdc++6 (>= 14)
MolDS is a semi-empirical electronic structure and molecular dynamics
package.
.
Features includes:
.
* Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3
* Excited States via Single Configuration Interaction (CIS)
* Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D)
* Pairwise Distance Directed Gaussian (PDDG) correction to PM3
(PM3/PDDG)
* Single-Point, geometry optimization, Molecular Dynamics (MD),
Monte-Carlo (MC) and Polymer Molecular Dynamics (RPMD) type of
calculations
.
MolDS currently ships parameters for the elements H, C, N, O, and S.
Installed Size: 1.4 MB
Architectures: amd64 arm64