ITP adjuster 1.0: A new utility program to adjust charges in the topology files generated by the PRODRG server

Abstract

The suitable computation of accurate atomic charges for the GROMACS topology.Itp files of small molecules, generated in the PRODRG server, has been a tricky task nowadays because it does not calculate atomic charges using an ab initio method. Usually additional steps of structure optimization and charges calculation, followed by a tedious manual replacement of atomic charges in the.Itp file, are needed. In order to assist this task, we report here the ITP Adjuster 1.0, a utility program developed to perform the replacement of the PRODRG charges in the.Itp files of small molecules by ab initio charges. © 2013 Diogo de Jesus Medeiros et al.