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SPICA-group
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spica-tools
Tools for coarse-grained molecular dynamics simulations using the SPICA force field
https://spica-group.github.io/spica-tools/
MIT License
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Update several scripts and add a new script for generating topology files
#27
Closed
yskmiyazaki
closed
8 months ago
yskmiyazaki
commented
8 months ago
updated files
bin/cg_spica : due to the update json_to_top.py
src/setup_lmp.py : make use of dihedral hybrid style for impropers
src/setup_gmx.py : remove duplicated included itp files in topol.top
gen_lmp_input.py : add an index variable dt to easily control the timestep in a command-line
json_to_top.py : add functions to output manually defined angle, dihedral, and improper lists in spica json files
spica_top.json : remove some molecule information that is not used
updated files