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
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.
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
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