Download ReaxFF User Manual

3. Output Files
3.1 General. Table 3.1 categorizes and gives a short description of the ReaxFF
output files.
Table 3.1: ReaxFF output files.
Name
Related to
Description
a
NAME.bgf
all runs
Output geometry in .bgf-format
NAME.geo
all runs
Output geometry in .geo-format
output.pdf
MM/MD runs
Output geometry in .pdf-format
output.MOP
MM/MD runs
Output z-matrix in MOPAC format
xmolout
all runs
Trajectory in .xyz-format
moldyn.vel
MD runs
restart file (see vels-file)
b
molsav.####
MD runs
restart file, controlled by iout6c
moldyn.####
MD runs
trajectories, controlled by iout2c
fort.7
all runs
Connection table using cutof3 bond order cutoffc
fort.8
all runs
Connection table+charges
fort.13
FF optimization
Total error force field
fort.24
FF optimization
Values for heat increments (iincop=1)
fort.40
all runs
Forces (icheck>0c)
fort.41-fort.50
all runs
Partial forces (icheck>0c)
fort.56
MM/MD runs
ReaxFF charge distribution
fort.57
MM-runs
Energy minimization report
fort.58
MM-runs
Partial energy contribution report
fort.59
MD-runs
NPT: pressure report
fort.65
all runs
idebug=1c: subroutine names
fort.71
MD-runs
Energy/temperature/pressure report
fort.73
MD-runs
Partial energy contribution report
fort.74
all runs
Heat of formation+volume
fort.76
all restraint runs
Restraint report
fort.79
FF-optimization
Parabolic extrapolation report (see params-file)
fort.83
FF-optimization
Force field files from FF-optimization
fort.90
MM/MD runs
.bgf-output
fort.91
MM/MD runs
z-matrix output
fort.98
MM/MD runs
.geo-output
fort.99
FF-optimization
Detailed cost-function report
a
: NAME=identifier in DESCRP field. b: #### is number of iterations/iout6. c: see
control-file section.
Some of these output files are fairly straightforward or are, format-wise, the same as
files discussed in the Input-files section. The sections below give a more elaborate
description for the output-files that do not fall into either of these two categories.
3.2 MM/MD output files.
31