PolyParGen

Molecule Editor

Step1: Register User here.

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

Users can also draw the polymer using other web apps, too.


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.

Step2: Draw molecule.

Step3: Generate 3D.

Step4: Select version and parameter.

v1(For chainlike structure.)
※v2 now supports linear structures. We recommend using v2.

v2(For crosslinked structure / condensed ring structure.)
※v2 now supports linear structures.

OPLS-AA parameter
Amber parameter (cahrge method: bcc gas)

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.

Use the charge obtained by ab initio calculation. esp mulliken

Step5: Input e-mail address.

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

e-mail address: