PolyParGen

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PolyParGen provides OPLS-AA or Amber force field parameters for polymers or large molecules.
PolyParGen is made based on LigParGen[2] / BOSS[3] or Antechamber[4] / ACPYPE[5], and supports input files: CML. (v1 supports PDB, MOL, MOL2 and CML).

If you want to make the OPLS-AA force field parameters for organic molecules and ligands which have within 200 atoms, you should use LigParGen service.

Step1: Register User here.

Please register only users who use PolyPerGen for the first time.
Please skip this step for already registered users.

Step2: Upload molecular file (Structures MUST include all hydrogens and 3D coordinates. Assumes 1 file and 1 molecule.).

Step3: Select version and parameter.


※v2 now supports linear structures. We recommend using v2.


※v2 now supports linear structures.

Input files: CML only.
Aromatic notation is not supported, describe in single bond and double bond.

Automatic parameter generation tool:
(cahrge method: )

Maximum number of the split atom(1~150):
※Set when the parameter can not be acquired with LigParGen even with a low number of atoms such as fullerene. Details will be written in v2 thesis

Minimum ring size to divide by maintaining ring structure(If 0, maintenance of ring structure is determined randomly):
※To maintain aromaticity etc., maintain ring structure and divide. In the case of a molecule in which a condensed ring such as graphene / fullerene occupies most of the structure, the division site can not be found unless it is set to 0, and the parameter can not be acquired. Details will be written in v2 thesis.

Step4: Input e-mail address.

When PolyParGen finished to make OPLS-AA force field parameter file, you are informed by PolyParGen server.

e-mail address: