[gmx-users] RE: Metal surfaces (Sergio Manzetti)

Ran Friedman ran.friedman at lnu.se
Thu Apr 28 11:26:31 CEST 2011


That's unlikely, but maybe the following publications can help you to build the surface:

author = "Iori, F and Corni, S",
title = {Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces},
journal = "J Comput Chem",
year = "2008",
volume = "29",
pages = "1656-1666"

author = "Iori, F and Di Felice, R and Molinari, E and Corni, S",
title = {{G}ol{P}: {A}n atomistic force-field to describe the interaction of proteins with {A}u(111) surfaces in water},
journal = "J Comput Chem",
year = "2009",
volume = "30",
pages = "1465-1476"

Author = {Kalcher, I. and Horinek, D. and Netz, R. R. and Dzubiella, J.},
Title = {{Ion specific correlations in bulk and at biointerfaces}},
Year = {{2009}},
Volume = {{21}},
Article-Number = {{424108}}

Ran Friedman
Biträdande Lektor (Assistant Professor)

Linnaeus University
School of Natural Sciences
391 82 Kalmar, Sweden

Norrgård, room 328d
+46 480 446 290 Telephone
+46 76 207 8763 Mobile
ran.friedman at lnu.se

Hello, does anybody have an idea if there are availbale PDB files which
represent metal surfaces for transition state metals, to be used for MD?



More information about the gromacs.org_gmx-users mailing list