Re: Quartz modelling

From: Cruz-Chu Eduardo Roberto (eduardo.cruz_at_inf.ethz.ch)
Date: Thu Jul 28 2011 - 03:20:53 CDT

Dear Nikita;

Lopes provides topology files in the supplementary materials of his publication. Also, the parameters are part of the charmm forcefield, so you can download it from MacKerell' website and build crystalline silica using psfgen (see the TCBG tutorials).

Well, some time ago, we proposed some silica parameters (http://www.ks.uiuc.edu/Research/silica/SiO2ff.html) that you can also use.

Regards;

Eduardo

On Jul 28, 2011, at 7:46 AM, Nikita Vakula wrote:

Dear colleques,

Could you please tell me can I use cahrmm force field by Lopes and MacKerell (it has been developed for silica-water system, http://pubs.acs.org/doi/abs/10.1021/jp055341j) to model unhydrated quartz surface (I mean when I have oxygen bridges between silicon atoms) without water? And are there any other charmm-like or amber-like force fields for such a system?

Thank you very much in advance,
Nikita

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