ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server
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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.
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1988 ◽
pp. 551-556
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1992 ◽
Vol 42
(5)
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pp. 1577-1594
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1992 ◽
Vol 96
(25)
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pp. 10276-10284
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1985 ◽
Vol 120
(2)
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pp. 163-166
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