file | I/O | required | description |
Main input | I | yes | the main input file |
MD log file | O | yes | the main output file |
*.mmol |
I | yes | files defining molecular structures |
and the force field | |||
<fname>.start |
I | opt | start configuration |
*.dat, *.ff, |
I | opt | files for optional features (LJ pairs etc) |
<fname>.dmp |
IO | opt | restart file |
<fname>.xmol |
O | opt | final configuration |
<fname>.00n |
O | opt | trajectory files |