[gmx-users] Protein Solvent Dynamics - Coordinates for docking

ram bio rmbio861 at gmail.com
Thu Oct 22 11:53:03 CEST 2009

Dear Mark,

You mean that I should consider a configuration with the lowest total
energy for docking studies..Please clarify and suggest me.



On Thu, Oct 22, 2009 at 3:56 AM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> ram bio wrote:
>> Dear Justin,
>> Thanks for the suggestion and advice.
>> As i have used a modelled protein and want to obtain the lowest energy
>> configuration of the protein by doing dynamics,
> That's all very well, but what will that give you other than a set where the
> partition of total energy into potential and kinetic was skewed one way?
> Mark
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