MKTOP: a program for automatic construction of molecular topologies

Journal of the Brazilian Chemical Society

André A. S. T. Ribeiro¹  Bruno A. C. Horta¹  Ricardo B. De Alencastro¹ 

[1] ,Universidade Federal do Rio de Janeiro Instituto de Química Departamento de Química OrgânicaRio de Janeiro RJ ,Brazil

关键词: molecular mechanics;    atom-type recognition;    molecular topology;    GROMACS;    OPLS;   

DOI  :  10.1590/S0103-50532008000700031

来源: SciELO

【 摘 要 】

Molecular mechanics methods are widely-used for simulations of biomolecules. A molecular topology file containing all atom types, which depend on the chemical environment, must be constructed. MKTOP is a free-software capable of automatic atom type recognition and construction of molecular topologies for GROMACS, being a useful tool for its users.

【 授权许可】

CC BY   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License