VMD-L Mailing List

From: Daniela Rivas (dani.rivas.r_at_gmail.com)
Date: Wed Mar 30 2016 - 15:01:39 CDT

Dear VMD users,

When analyzing the basic data (T, P, V, Energy and protein RMSD) of my MD I
found that there was a "jump" in my Volume and Potential Energy graphs.
This jump occurs just when I had to stop the simulation and re-started it
from the restart files from the last step. I used all the restart files to
re-start my simulation, and there's no problem with the Temperature,
Pressure, Kinetic Energy or protein RMSD. Any thoughts of what could have
happened? Has anyone else had this problem when restarting a MD?

I hope you can help me solve this riddle. Thanks in advance!

Daniela.