Re: [gmx-users] Re: Wierd results from Umbrella sampling, (Justin A. Lemkul)

2012-05-22 Thread Justin A. Lemkul
I could get some interesting information. With Regards, Jiangfeng. Message: 3 Date: Tue, 22 May 2012 16:36:47 +0200 From: Thomas Schlesier Subject: [gmx-users] Re: Wierd results from Umbrella, sampling (Justin A. Lemkul) To: Message-ID:<4fbba47f.5010...@uni-mainz.de> Content-Type: text/plain; c

[gmx-users] Re: Wierd results from Umbrella sampling, (Justin A. Lemkul)

2012-05-22 Thread Thomas Schlesier
egards, Jiangfeng. Message: 3 Date: Tue, 22 May 2012 16:36:47 +0200 From: Thomas Schlesier Subject: [gmx-users] Re: Wierd results from Umbrella, sampling (Justin A. Lemkul) To: Message-ID:<4fbba47f.5010...@uni-mainz.de> Content-Type: text/plain; charset="ISO-8859-1"; format

[gmx-users] Re: Wierd results from Umbrella, sampling (Justin A. Lemkul)

2012-05-22 Thread Thomas Schlesier
Think it would be best to show the .mdp file, else we can only guess what the parameters are. From the histogram it looks like that the force constant of the restraining potential is too low, since the histograms are really wide, but pull_k1=1000 is a 'normal' value. On thing which confueses me