According to the webpage, it seems to me that MD file would only have the coordinate and velocity of atoms. And since .MD is unformatted, one might consider to use fortran/C to convert the MD file. Is velocity very important in this case? If not, there are much easier ways to get around with only atomic coordinates.
Chih-Chien Wang Research Assistance Institute of Atomic and Molecular Science, Academia Sinica, Taipei, Taiwan [email protected] ----- Original Message ----- From: Ting Zheng To: [email protected] Sent: Sunday, February 01, 2015 4:29 AM Subject: [SIESTA-L] restarting a job Dear siesta users, I have a problem with restarting a job. As known to all, we need .XV, .DM, .MD files to restart a siesta MD job. It seems that the .MD file seems to have all the messages during the whole Molecular dynamics procedure since the size of that file just increasing all the time. But know I have a special problem that I have to restart the job from a point which is not the final one. Let me free my question as an example. If I have conducted a molecular dynamics job that lasted 1000 steps. After analyzing the data, I want to rerun the job from s special point, say step=500. I can make the special XV file from the out file, but how should I make the special MD file which start at step=500? Thanks Ting
