molds
Semi-empirical electronic structure and molecular dynamics
Install
- All systems
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curl cmd.cat/molds.sh
- Debian
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apt-get install molds - Ubuntu
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apt-get install molds - Kali Linux
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apt-get install molds - Windows (WSL2)
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sudo apt-get updatesudo apt-get install molds - Raspbian
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apt-get install molds - Dockerfile
- dockerfile.run/molds
molds
Semi-empirical electronic structure and molecular dynamics
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.