Re: [gmx-users] MD - analysis

2011-06-14 Thread Justin A. Lemkul
Kavyashree M wrote: Dear Sir, g_mindist analysis showed the violation of minimum image convention, it was violated over a short period of time and then it came back to normal. I attach the plot herewith. Should this data be discarded or any useful information can be obtained. You've

[gmx-users] MD - analysis

2011-06-13 Thread Kavyashree M
Dear users, While analyzing an MD simulation run for 100ns, for temperature, pressure, volume and density, I got an output like this - Energy Average Err.Est. RMSD Tot-Drift ---

Re: [gmx-users] MD - analysis

2011-06-13 Thread Kavyashree M
Dear Sir, g_mindist analysis showed the violation of minimum image convention, it was violated over a short period of time and then it came back to normal. I attach the plot herewith. Should this data be discarded or any useful information can be obtained. Thank you With Regards M. Kavyashree