[gmx-users] Proteins on a solid surface

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 8 20:28:01 CET 2005

yOn Tue, 8 Feb 2005, Jon wrote:

>Has anybody had any experience simulating a protein on a solid surface 
>with GROMACS? The surfaces I have in mind would be gold, or SiO2? I 
>would appreciate some help.
>Also, if for instance, SiO2 is possible, which oxygen type would be best?
No experience, but on silicates use sugar oxygens in gromos force fields. 
Don't know about OPLS.

THere are no fundamental problems as long as the interactions are 
non-covalent in nature.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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