Re: [gmx-users] Exotic metal species

Lili Peng wrote: Hi David, Thanks for your comments. There is a group that has developed force field parameters for the Indium(III)-DTPA using Amber: http://www.ncbi.nlm.nih.gov/pubmed/11559086 . Since the authors were able to successfully determine force field parameters for Amber, a mole

Re: [gmx-users] Exotic metal species

Hi David, Thanks for your comments. There is a group that has developed force field parameters for the Indium(III)-DTPA using Amber: http://www.ncbi.nlm.nih.gov/pubmed/11559086 . Since the authors were able to successfully determine force field parameters for Amber, a molecular dynamics package,

Re: [gmx-users] Exotic metal species

Lili Peng wrote: Der all, I'd like to know if any has had experience in using GROMACS for modeling exotic metal species like Gadolinium(III) and Indium(III)? My system is actually an Indium(III) ion coupled to DTPA (diethylenetriaminepentaacetate), an octadentate ligand forms bonds with me

[gmx-users] Exotic metal species

Der all, I'd like to know if any has had experience in using GROMACS for modeling exotic metal species like Gadolinium(III) and Indium(III)? My system is actually an Indium(III) ion coupled to DTPA (diethylenetriaminepentaacetate), an octadentate ligand forms bonds with metals through three atom