[gmx-users] gold-protein simulation stop by error in equilibrum step

Martin Hoefling martin.hoefling at gmail.com
Thu Dec 6 21:41:30 CET 2012

Am 06.12.2012 21:16, schrieb Justin Lemkul:
> On 12/6/12 3:12 PM, fatemeh ramezani wrote:
>> hello
>> I want to simulate gold nanoparticles with proteins. I've made ​​a
>> PDF file containing the nanoparticles and proteins, using Hayprkm
>> software.then Ihave used thisPDF fileto start the simulation by
>> gromacs. But in the early stage of equilibrium, I am faced with the
>> following error.
> advertisement <

Concerning topologies and parameters: you can take a look at some of my
and my collaborator's work:

M. Hoefling, F. Iori, *S. Corni*, K.E. Gottschalk. Interaction of Amino
Acids with the Au(111) Surface: Adsorption Free Energies from Molecular
Dynamics Simulations, Langmuir 26, 8347 (2010)


F. Iori, R. Di Felice, E. Molinari, *S. Corni*, GolP: an atomistic
force-field to describe the interaction of proteins with Au(111)
surfaces , J. Comput. Chem., 1465 (2009).



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