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FTS_polyampholyte_water

The field theoretic simulation (FTS) code for simulating a system of an polyampholyte plus a small molecule that can be for explict solvent (water) or salt ions.

The code is based on the theory described in
McCarty J et al, J Phys Chem Lett 10 1644 (2019)
Lin Y et al, eLife 8 e42571 (2019)
Danielsen S P O et al, PNAS 116 8224 (2019)
Pal T, Wessén J, Das S, & Chan H S, arXiv:2006.12776 (2020)

ver0: polyampholyte and small molecule must be neutral.

Direct single sequence canonical ensemble calculation:

python3 FTS_polyampholyte_water [seq name]

A folder below directory ./results/ will be constrcuted and all field snapshots will be stored in the folder as .txt files

To analyze the field snapshots, e.g. calculating sysytem mass densities and charge densities, do:

python3 CL_io_control [directory of the field snapshots]

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