Re: [gmx-users] NVT, NPT and then pulling?

2012-06-28 Thread Steven Neumann
Thank you Justin On Wed, Jun 27, 2012 at 9:36 PM, Justin A. Lemkul jalem...@vt.edu wrote: On 6/27/12 4:30 PM, Steven Neumann wrote: Dear Gmx Users, I am wondering whether would you advise to run NVT, NPT (position restrained) and before the pulling simulation e.g of the ligand from

[gmx-users] NVT, NPT and then pulling?

2012-06-27 Thread Steven Neumann
Dear Gmx Users, I am wondering whether would you advise to run NVT, NPT (position restrained) and before the pulling simulation e.g of the ligand from protein-ligand complex? As I saw in Justin tutorial he equilibrate the system with only NPT ensemble before pulling. Is that really sufficent e.g.

Re: [gmx-users] NVT, NPT and then pulling?

2012-06-27 Thread Justin A. Lemkul
On 6/27/12 4:30 PM, Steven Neumann wrote: Dear Gmx Users, I am wondering whether would you advise to run NVT, NPT (position restrained) and before the pulling simulation e.g of the ligand from protein-ligand complex? As I saw in Justin tutorial he equilibrate the system with only NPT ensemble