[gmx-users] Constraining positions according to B-factors

[Irem Altan]

Hi,

Yes, assuming a harmonic potential, I want to be able to constrain atoms such that their mean square displacement during the simulation will be compatible with their B-factors.

Best,
Irem

> On Jan 15, 2016, at 1:32 AM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:
> 
> Hey,
> 
> Under the assumption that the B-factor is caused by some atom-specific
> force that keeps it pinned to a certain position?
> 
> Cheers,
> 
> Tsjerk
> On Jan 15, 2016 01:18, "Irem Altan" <irem.altan at duke.edu> wrote:
> 
>> Hi,
>> 
>> I was wondering if it was possible to constrain protein atom positions
>> according to their B-factors, so that their RMS displacement during the
>> simulation will be compatible with their B-factors. If so, could you point
>> me towards a helpful resource?
>> 
>> Best,
>> Irem
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