Multiple Input coordinates (xyz format) and Multiple velocity files (xyz format)

[Angelo Rossi]

Hello,

I have many input coordinates in xyz format and the corresponding velocity files also in xyz format.  There were obtained by running an QM/AIMD program and saving their values every n steps with ~1 fs time step.  Both the coordinate and velocity files are separate files but are stacked, since they were saved and the QM program executed.  It was just a way to obtain the initial coordinate and velocity input files for several trajectories.  By-the-way, the two different files are in one-to-one correspondence: each coordinate input matches each velocity input.

I want to run newton-x very much, but I am confused on how to do this within newton-x.  It seems to be set up for individual input files.  How do I run newton-x with many input coordinate/velocity input pairs.

An example: $NX/xyz2nx < crd.xyz produces ONE geom file, but there are many other stacked xyz input files.  I can separate the xyz files, but how do I obtain different geom files.  The old one with be overwritten!

Can you please suggest how to deal with multiple initial geometries and corresponding velocity files?

Thanks so much for your help with this.

Kind regards,

Angelo