This repository is part of the study - "Separation of sticker-spacer energetics governs the coalescence of metastable biomolecular condensates". It contains files used to setup simulations and analyze the data.
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InitialCondition_setup contains codes to create two types of polymer chains in a template based manner (using MolTemplate) and fill in 200 chains in a simulation box (using packmol)
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N200_clustering contains files regarding the metadynamics simulation of 200 chains becoming one large cluster
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TwoCluster_setup contains python scripts to a copy a cluster that serves as the initial condition for two-cluster fusion simulation
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Two_cluster_fusion_S10N03kT contains files that exemplify metadynamics simulation of two cluster fusion at a given pair of energy parameters (Es = 10kT, Ens = 0.3kT). Similar simulations are performed for a range of parameter combinations
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ClusterProperty contains python scripts used to analyze the biophysical properties of the cluster