blob: 1571d58913ed346f580e3a7d24a0932f54f6690f (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
|
001_two_methanes_9A_apart_vdw_5.mmp
-Two CH4 molecules , 9.08 Angstrom apart (distance between Carbon centers)
- Their vdw distance is 5.4 A
- Simulate this file for ~ 4 picoseconds at 0 K
- see the temperature reading
002_two_methanes_10A_apart_vdw_6.mmp
-Two Ch4 molecules ,10.06 Angstrom apart (distance between Carbon centers)
- Their vdw distance is 6.38 A
- Simulate this file for ~ 4 picoseconds at 0 K
- see the temperature reading
003_thermostat_test.mmp (003 1 to 5)
003-1:
- 2 thermostats attached to the same chunk
- First one will set temperature to 10K during a simulation run and the other at 500 K
- Thermostat#2 is disabled
- It is expected that the temperature plot will show temperatures around 10 K
- Run this simulation at 1000 K
003-2 to 003-5:
- Other thermostat tests with various temperatures
|
