Re: [gmx-users] Regarding 1-d free energy profile from g_sham

2011-10-03 Thread Justin A. Lemkul
bipin singh wrote: Thanks for your reply. I have attached two figures here. The first figure 1d_fel is, what I am trying to get through g_sham and the second figure 1d_fel_sham is what I got from g_sham. The bindex.ndx file contains the frame indices for each bins.Now the problem is how to

Re: [gmx-users] Regarding 1-d free energy profile from g_sham

2011-10-03 Thread Justin A. Lemkul
bipin singh wrote: Hello, I am using g_sham to plot a one dimensional free energy profile for a given reaction coordinate( in my case it is first principal component(PC1) from a principal component analysis). It gives me the bin index Vs free energy plot, but I want PC's value Vs free energ

[gmx-users] Regarding 1-d free energy profile from g_sham

2011-10-03 Thread bipin singh
Hello, I am using g_sham to plot a one dimensional free energy profile for a given reaction coordinate( in my case it is first principal component(PC1) from a principal component analysis). It gives me the bin index Vs free energy plot, but I want PC's value Vs free energy plot. Please suggest me

[gmx-users] Regarding 1-d free energy profile from g_sham

2011-10-01 Thread bipin singh
Hello, I am using g_sham to plot a one dimensional free energy profile for a given reaction coordinate( in my case it is first principal component(PC1) from a principal component analysis). It gives me the bin index Vs free energy plot, but I want PC's value Vs free energy plot. Please suggest me