xmol2xtc Conversion Tool

Simple and handy tool to convert bulky XMOL-trajectories into more compressed XTC-format. It is built on the top of CGTraj. It takes the name of XMOL-file as the only input parameter, and creates corresponding xtc-file. The last frame of the XMOL-file is saved in last_frame.xmol to preserve names of the atoms and also to help opening the XTC-file in VMD. The time and box size are read from the second (comment) line of every frame. If only step-number is provided (as in LAMMPS xyz-file), it will be used as time in fs.

Run:

> xmol2xtc trajectory.xmol

Compile:

Enter $MAGIC/CGTraj folder and run make xmol2xtc