PolyParGen

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PolyParGen provides OPLS-AA and Amber force field parameters for polymers or large molecules.
In the case that PolyParGen generates OPLS-AA parameters, PolyParGen leverages LigParGen [2] and BOSS [3].
On the other hand, PolyParGen leverages Antechamber [4] and ACPYPE [5] to make Amber parameters.
If users want to use the atomic charge of ab initio calculation, user just select the option of ab initio calculation. Ab initio software is NWChem [6].
Also, the supports input file is CML format at current version. The previous version (v1) supports PDB, MOL, MOL2 and CML.
The support of PolyParGen version 1 has been suspended to create accurate potential parameters.

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.

- The current version can not apply for cation and anion molecule.
- Users have to add hydrogen atoms for a molecule which is made without hydrogenation.
- 1 file have to set absolutely 1 molecule without solvent.
- Input files only supporte CML format. Aromatic notation is not supported, describe in single bond and double bond.

Drawing a molecule or polymer and Saving a CML file. After hydrogenating the resulting molecule or polymer, its structure is optimized and saved in CML.

Step3: Select version and parameter.


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


※v2 now supports linear structures.

Select the type of Lennard-Jones potential:

(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: