| MD block/namelist for Molecular Dynamics parameters |
|
This block can be used for some parameters related to Molecular Dynamics simulations. In our
implementation, the Verlet algorithm is used together with Nose-Hoover to keep the temperature
stable.
|
| Parameter |
Description |
Default value |
| NPRINT |
Print output every NPRINT steps |
10000 |
| NPUNFRQ |
Write iteration-file every NPUNFRQ steps |
1000 |
| NRSTEPS |
Number of MD-steps to take |
100000 |
OUTFOR |
String indicating that a SIMDATA-file should be made with some or all conformations
| OUTFOR(1:4) = 'NONE' |
: |
No SIMDATA-file to be made |
| OUTFOR(1:4) = 'LONG' |
: |
All configurations will be written to SIMDATA-file |
| OUTFOR(1:4) = 'RAND' |
: |
Choose NRANCONF conformations randomly and write them to SIMDATA |
| OUTFOR(5:8) = 'ALL ' |
: |
Write all energy components to SIMDATA-file |
| OUTFOR(9:12) = 'ALL ' |
: |
Write all energy components of analysis groups to SIMDATA-file |
|
"NONENONENONE" |
| PRESSURE |
Pressure of simulation to be used (atm) |
1.0 |
| SIMTEMP |
Temperature to be used in simulation (K) |
298.15 |
| TAU |
Delay parameter to be used with Nose-Hoover algorithm (fs) |
100.0 |
| TSTEP |
Timestep to be used in simulation (fs) |
1.0 |
