As a side note:
The rupture process is a stochastic process, so a single rupture force
is meaningless, since it is a distributed property. So you need to do
many simulations to get the distribution / average rupture force.
It that same like equilibrium properties, one doesn't determine them
fr
Thank you Justin.
On Wed, Jun 27, 2012 at 2:39 PM, Justin A. Lemkul wrote:
>
>
> On 6/27/12 9:36 AM, Steven Neumann wrote:
>>
>> On Wed, Jun 27, 2012 at 1:51 PM, Justin A. Lemkul wrote:
>>>
>>>
>>>
>>> On 6/27/12 7:48 AM, Steven Neumann wrote:
Dear Gmx Users,
I obtained
On 6/27/12 9:36 AM, Steven Neumann wrote:
On Wed, Jun 27, 2012 at 1:51 PM, Justin A. Lemkul wrote:
On 6/27/12 7:48 AM, Steven Neumann wrote:
Dear Gmx Users,
I obtained a protein-ligand complex from 100ns simulation. Now I am
pulling my ligand away from the protein after the energy minimz
On Wed, Jun 27, 2012 at 1:51 PM, Justin A. Lemkul wrote:
>
>
> On 6/27/12 7:48 AM, Steven Neumann wrote:
>>
>> Dear Gmx Users,
>>
>> I obtained a protein-ligand complex from 100ns simulation. Now I am
>> pulling my ligand away from the protein after the energy minimzation
>> in water and equilibra
On 6/27/12 7:48 AM, Steven Neumann wrote:
Dear Gmx Users,
I obtained a protein-ligand complex from 100ns simulation. Now I am
pulling my ligand away from the protein after the energy minimzation
in water and equilibration of 100ps (two coupling baths: Protein,
LIG_Water_and_ions).
Then I proce
Dear Gmx Users,
I obtained a protein-ligand complex from 100ns simulation. Now I am
pulling my ligand away from the protein after the energy minimzation
in water and equilibration of 100ps (two coupling baths: Protein,
LIG_Water_and_ions).
Then I proceed my pulling :
grompp -f pull.mdp -c npt.gro
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