Re: [gmx-users] metal nanoparticles

2015-07-03 Thread Alex
People do this all the time, e.g. http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0114152 Unfortunately, the models and the resulting data are worth very little, because the simulated nanoparticles arent't made of metal. They are blobs of van der Waals particles, instead. The

Re: [gmx-users] metal nanoparticles

2015-07-03 Thread Nima Sa
Thank you Alex for the comprehensive reply. On Saturday, July 4, 2015 1:12 AM, Alex nedoma...@gmail.com wrote: People do this all the time, e.g. http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0114152 Unfortunately, the models and the resulting data are worth very

[gmx-users] metal nanoparticles

2015-07-02 Thread Nima Sa
Hi,Dear users and JustinI want to perform MD simulations on gold nanoparticles and have a couple of questions to ask. For example I want to equilibrate a gold nanoparticle in a box of solvent. As I went through the existing data on the Internet I found nothing on this issue. Now, Is Gromacs