PolyParGen

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PolyParGen provides OPLS-AA force field parameters for polymers or large molecules.
PolyParGen is made based on LigParGen[2] and BOSS[3], and supports input files: 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.
  Do not include crystal information.
  Aromatic notation is not supported, describe in single bond and double bond.

  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

  
  ※To maintain aromaticity etc., maintain ring structure and divide. Parameters can not be acquired for molecules in which condensed rings such as graphene / fullerene occupy most of the structure, and for cross-linked structures. 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: