[gmx-users] X-ray Structures

[Mark Abraham]

On 20/05/2011 7:38 AM, simon sham wrote:
> Hi,
> I have a question about using X-ray PDB files for simulations:
> 1. Is there any rule of thumb on how good a resolution is required for 
> simulations?
>

Not really. The lower the resolution, the more likely that the initial 
conditions for the simulation are not very reflective of reality. If so, 
getting the system to equilibrate can be more fiddly.

Mark
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