InsightII Discover Files

.arc

Archive file, Same as .car file, but can contain multiple "frames" of the same molecule

.car

Cartesian Coordinate File contains input coordinates of molecule

.cli

absolute free energy comparison list, used for template coordinates during tether constraint

.cor

Coordinates file contains output coordinates of molecule

.frc

Forcefield parameter file contains all information needed to parameterize the forcefield

.frq

Frequency file contains eigenvalues and eigenvectors of mass-weighted force contants

.gre

contains energies tabulated by tabulate energy command

.grp

contains thermodynamics information used to tabulate pressure command

.inp

Input file contains command language program submitted to Discover

.his

History file contains coordinates that are periodically stored during dynamics

.mdf

Molecular Data File contains static information about molecule, including topology, symmetry, and atom-set

.nmo

internal coordinate eigenvectors and vibrational frequencies

.rstrnt

Restraint file contains description of minimization or dynamics restraints

.ors

dynamics restart file is periodically updated during dynamics. Can be used by restart_dynamics or run_dynamics

.out

Output file contains all important news about calculations

.pek

Peek file reports on a Discover calculation as it is running

.pre

dynamics scratch file used as buffer for temporary storage of thermodynamics

.prm

Parameter file lists various interactions whose potential function parameters have been assigned automatically, if not automatically defined in the potential file. This doesn't happen very often.

.ref

log file requested with the log command

.rst

Restart file for restarting calculations in Discover 2.9 See also .xdyn

.tbl

relative free energy table

.tem

Template file contains coordinates of template molecule for Template_Force constraint

.tor

Torsion file contains named torsion angles and energies during a calculation using the torsion constraint

.tot

contains tables of average values pertinent to relative free energy calculation

.wrp

Warp file contains warped parameters associated with relative free energy calculation

.xdyn

restart file for Discover 3.1 See also .rst