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

[Ran Friedman]

Hi,

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


@Article{Iori2008,
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"
}

@Article{Iori2009,
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"
}

@article{Kalcher2009,
Author = {Kalcher, I. and Horinek, D. and Netz, R. R. and Dzubiella, J.},
Title = {{Ion specific correlations in bulk and at biointerfaces}},
Journal = {JOURNAL OF PHYSICS-CONDENSED MATTER},
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
http://lnu.se/ccbg
------------------------------------------------

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?

BW

S