Hi everyone
How can we have an error estimation for Gibbs binding free energy when
I do umbrella sampling and PMF profile?
Actually I did an umbrella sampling for protein and ligand complex and
I have a PMF profile now but I do not know how much is my error!
Thanks in advance for any
On 7/31/13 7:00 AM, Mohsen Ramezanpour wrote:
Hi everyone
How can we have an error estimation for Gibbs binding free energy when
I do umbrella sampling and PMF profile?
Actually I did an umbrella sampling for protein and ligand complex and
I have a PMF profile now but I do not know how much
Thank you for your reply Dr. Justin
On 7/31/13, Justin Lemkul jalem...@vt.edu wrote:
On 7/31/13 7:00 AM, Mohsen Ramezanpour wrote:
Hi everyone
How can we have an error estimation for Gibbs binding free energy when
I do umbrella sampling and PMF profile?
Actually I did an umbrella
Dear Dr.Justin
I read that article, It was very helpful. Thanks a lot.
After using g_wham with bootstrapping options.
I have got an averaged PMF profile (like Fig.2C in that article) and
an standard deviation (like Fig.2D In that article) which obtained in
this way.
As you see, the standard
On 7/31/13 10:19 AM, Mohsen Ramezanpour wrote:
Dear Dr.Justin
I read that article, It was very helpful. Thanks a lot.
After using g_wham with bootstrapping options.
I have got an averaged PMF profile (like Fig.2C in that article) and
an standard deviation (like Fig.2D In that article) which
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