[gmx-users] RE: About Potential energy calculation

Hi, Won Ok, what I did was not exactly as is described. I attach the bash script that I made to do this I use the trajectory file to extract EACH frame and safe it in an independent file using trjconv . And when I do the extraction, I only extract the protein of interest, this can be done bec

[gmx-users] Re: About Potential energy calculation

Hi Justin Thanks for your answer. Actually, you are right and that is what I am doing now, but it is really time consuming and it is like double calculating because the potential energy is computed during the MD. Any way thanks John Michael -- View this message in context: http://grom