Hello,
when preparing a molecular dynamics run with
mdprep you get through a couple of menus, the option to generate a random MD job can be found in the 'initial velocity' menu:
- NUMBER OF ATOMS
- Cavity Barrier Attributes:
- Distance Constraints:
- INITIAL VELOCITY
...................................
INITIAL VELOCITY
. . . . . . . . . . . . . . . . . .
Assigning random velocity, with KE about 0.475065000000E-02
representing a temperature of about 500.000000000
Current status of INITIAL VELOCITY
random velocity at temperature of 500.000000000 K
Enter option:
d Default: random velocity at temperature of 500.000000000 K
i Interactively enter temperature for random velocity
z Zero velocity
r generate non-reproducible random velocity
h Help
& Back to previous menu and reset
q or '*' Terminates this menu ('qq' to abort <mdprep>)The default is here to set a random velocity which leads to reproducible MD simulations. If you want to generate different random MD jobs, choose the option 'r' here:
generate non-reproducible random velocityAlternatively, generate one MD input, make copies of it and change the seed for the random number generator to different values. Edit the file
mdmaster and change the line:
$seed 788428536If you do it on the command line using e.g. bash, you could use the build-in random number generator by using the environment variable $RANDOM.
Regards,
Uwe