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[suggestion] Create separate moleculetype in gromacs topology file for given residue

#136

· Pippetta87 opened

on May 8, 2025

Is it possible in acpype to give a pdb format molecule to antchamber?

#135

· n-kristovskiy opened

on Apr 18, 2025

zero mass and charges in .itp

#132

· BerAnton opened

on Feb 13, 2025

abcg2 partial charges calculation method in acpype

#129

· yel21 opened

on Jan 7, 2025

Make ACPYPE able to handle non-ascii headers in PDB files

#128

· alanwilter opened

on Dec 2, 2024

Set atom/bond type judge option

#26

· mquevill opened

on Mar 31, 2021

Some errors in the resulting topologies after conversion to gmx

#24

· kaplajon opened

on Mar 15, 2021

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