CheUP is a program to create GROMACS topology for molecular dynamic simulation seamlessly with less learning curve based on OPLS-AA Force Field. It is designed for newcomer in molecular dynamic as well as for expert in this field. The user has choice to use several types of charge models and quantum software or using OPLS database to generate the topology. Moreover, user can use own parameter as well as original OPLS parameter. Finally, user also can add and edit the topology within the software.

Main Features:
1. Generate GROMACS OPLS AA topology and structure (PDB, GRO, MOL2, etc)
2. Support quantum calculation for determining charge (MOPAC7.1 is included)
3. Calculate CM1A – LBCC and CM5 Charge Model
4. Read many files formats structure using Open Babel library and Quantum Output (MOPAC7.1, ORCA, GAUSSIAN, FIREFLY)
5. Nice Ways Adding Hydrogen

Features

  • Gromacs Topology Builder
  • OPLS-AA Based
  • CM1A , CM1A-LBCC, and CM5 Charge model

Project Samples

molecule viewer Main Interface

Project Activity

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CheUP Web Site

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Registered

2020-11-15
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