Hello all,
I made an all-atom block copolymer structure in mol2.
I want to get this parameter file(itp) for the GROMACS CHARMM force field.
How can I create the itp files?
Please let me know it.
Hello, kindly try with CHARM GUI -> https://www.charmm-gui.org/.
After Registration process, try with input generation option. There you can upload your polymers and choose various parameters according to your need. Hope it will help.
You can use ParmEd
https://github.com/ParmEd/ParmEd/issues/631
Thank you so much. I will try! Suparna Ghosh
Aashish Bhatt How can you do that with
"amber = pmd.load_file('prmtop', 'inpcrd')" part from swails? I got error
Check the following link.
https://github.com/ParmEd/ParmEd/issues/938
https://www.dlcompbiobiotech.com/2021/06/from-amber-topology-to-gromacs-topology.html
You can also try
ACPYPE
https://pypi.org/project/acpype/
One another option.
Article TopoGromacs: Automated Topology Conversion from CHARMM to Gr...
If your polymer is within 200 atoms
then you can also try
http://zarbi.chem.yale.edu/ligpargen/
You can also look at CHARM-GUI for force field file conversion.
Hopefully, it will help
Best Regards
Aashish
@ Aashish Bhatt
Greatly thank you! It was a big help to me.
Have a good day : -)
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