NMRWish Built-In TCL Functions
dynDynamics: Take a dynamics step in a simulated annealing molecular structure calculation.
dynDynamics: Initiate or Continue Dynamics.
| Flag |
Argument |
Default |
Description |
-src |
|
|
pdbSrc Source of Structure. |
-init |
|
|
Initialize Dynamics. |
-final |
|
|
Final Dynamics Step. |
-temp |
temp |
500 |
Dynamics Temperature. |
-tempControl |
tc |
1 |
Temperature Control Factor. |
-timeStep |
step |
1 |
Time Step. |
Center of Mass Motion and Rotation:
-center |
|
|
Remove Motion (Default). |
-nocenter |
|
|
Leave Motion Unaltered. |
|
|