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1. meld-grappa meld-grappa Public

   Forked from PDNALab/meld-grappa

   Integrating Machine Learning Force Field Grappa to MELD

   Python

2. boltz boltz Public

   Forked from jwohlwend/boltz

   Introducing BoltzNOESY: Retraining Boltz1 with NMR NOESY restraints

   Python 1

3. Monte-Carlo Monte-Carlo Public

   This FORTRAN 95 program performs a Monte Carlo simulation for Argon (Ar). The simulation models the behavior of Argon atoms, providing insights into their thermodynamic properties. It is designed f…

   Fortran

4. Molecular-Dynamics Molecular-Dynamics Public

   This FORTRAN 95 program performs a Molecular Dynamics (MD) simulation for Argon atoms. It tracks the movement and interactions of Argon atoms over time, allowing for the analysis of their dynamic b…

   Fortran

5. freeMol freeMol Public

   This FORTRAN 95 program is designed to count the number of free drug-like molecules that are not part of any clusters. It efficiently identifies and quantifies isolated molecules, providing valuabl…

   Fortran

6. clsSol clsSol Public

   This is a FORTRAN 95 program designed to isolate clusters formed in a solution and facilitate their dissolution in a different solvent. The program efficiently identifies and separates clusters, ma…

   Fortran