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

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

Re: [gmx-users] NVT Equilibration getting blown up

On 1/10/2011 5:09 PM, Ravi Kumar Venkatraman wrote: Dear All, I am doing NVT equilibration for Ethanol of cubic box of side length 6.10346 nm in OPLSAA ff after doing the Energy Minimisation. My system getting blown up when I do NVT equilibration. Following are the some parameter

[gmx-users] NVT Equilibration getting blown up

Dear All, I am doing NVT equilibration for Ethanol of cubic box of side length 6.10346 nm in OPLSAA ff after doing the Energy Minimisation. My system getting blown up when I do NVT equilibration. Following are the some parameters that I have mentioned in *.mdp files, 100 ps run in 2