Open fgrunewald opened 2 months ago
This is the preliminary implementation of the gen_ff workflow. To generate ff-parameters from an itp file use:
polyply gen_ff -f <your_itp_file> -i <itp/top file> -s <cgsmiles_str> -o output.ff -c <resname>:<charge>
You can then generate an arbitrary polymer with:
polyply gen_params -f output.ff -seq <cgsmiles_str> -o out.itp
This code is currently licensed under PolyForm Noncommercial License 1.0.0, meaning it can be adopted shared and used as long as not for commercial purposes.
This is the preliminary implementation of the gen_ff workflow. To generate ff-parameters from an itp file use:
You can then generate an arbitrary polymer with:
LICENSE NOTICE
This code is currently licensed under PolyForm Noncommercial License 1.0.0, meaning it can be adopted shared and used as long as not for commercial purposes.