Re: [gmx-users] ensemble selection

2013-09-24 Thread Justin Lemkul
On 9/24/13 2:40 PM, fatemeh ramezani wrote: Dear Justin I'm simulating gold nanoparticle interaction with protein by OPLSAA forcefield. I'm confused for selection an ensemble for my md run. I did energy minimization by NPT . then I did the MD by NVT. I did it because of Let's take a step b

[gmx-users] ensemble selection

2013-09-24 Thread fatemeh ramezani
 Dear Justin I'm simulating gold nanoparticle interaction with protein by OPLSAA forcefield. I'm confused for selection an ensemble for my md run. I did energy minimization by NPT . then I did the MD by NVT. I did it because of studying of two paper that were similar to my project (Adsorption