nwARGOS restart


All dynamic information of a molecular system needed to start or restart a molecular simulation is provided in a restart file (rst). This file contains, among other things, atomic coordinates and velocities, accumulated properties and restraint information.
The initial restart file is generated by a utility nwRST. This program reads coordinates from an external source and writes a restart file in the proper format for nwARGOS. The coordinates are read from a PDB file, or from the rst file generated by nwRST or nwARGOS. In addition, nwRST performs other operations, such as solvation, depending on information found in a restart input file (rin).