Re: Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation

2013-07-31 Thread Justin Lemkul
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 ob

Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation

2013-07-31 Thread Mohsen Ramezanpour
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 deviat

Re: [gmx-users] umbrella Sampling and PMF- Error estimation

2013-07-31 Thread Mohsen Ramezanpour
Thank you for your reply Dr. Justin On 7/31/13, Justin Lemkul 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 sampling

Re: [gmx-users] umbrella Sampling and PMF- Error estimation

2013-07-31 Thread Justin Lemkul
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 i

[gmx-users] umbrella Sampling and PMF- Error estimation

2013-07-31 Thread Mohsen Ramezanpour
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 suggestion