samples/LangevinHull/ReadMe.txt

These are sample files for carrying out isobaric-isothermal (NPT)
simulations for non-periodic systems using the Langevin Hull.

Input File              Composition             Bath Properties
---------------         ------------------      ---------------------------
SPC/E Water clusters:
spce_1atm.md            1372 SPC/E cluster      1 atm, 300 K, 0.0089 Poise 
spce_100atm.md          1372 SPC/E cluster      100 atm, 300 K, 0.0089 Poise

Gold nanospheres:
Au_300K.md              20 A radius (1985 Au)   4 GPa, 300K, 0.0089 Poise
Au_lowvisc.md           40 A radius (15707 Au)  4 GPa, 400K, 0.0089 Poise 
Au_highvisc.md          40 A radius (15707 Au)  4 GPa, 400K, 0.07288 Poise

18 Angstrom gold nanospheres in SPC/E Water:
spce_Au_1atm.md         1433 Au + 5000 SPC/E    1 atm, 300K, 0.0089 Poise  
spce_Au_100atm.md       1433 Au + 5000 SPC/E    100 atm, 300K, 0.0089 Poise

In general, to use the LangevinHull integrator, you'll want include
these lines in your .md file:
                                
ensemble = "LangevinHull";
targetTemp = 300;
targetPressure = 100;
viscosity = 0.0089;
usePeriodicBoundaryConditions = "false";

The bath is characterized by a pressure, temperature, and viscosity,
so these keywords are required, but the values depend on what you are
trying to simulate.

Note that the time required for thermal equilibration depends on
exposed surface area and bath viscosity.

Revision:	1527
Committed:	Wed Nov 24 18:50:08 2010 UTC (15 years, 1 month ago) by gezelter
Content type:	text/plain
File size:	1393 byte(s)
Log Message:	cleaned up some cruft from the md files, got rid of thiols
#	User	Rev	Content
1	gezelter	1527	These are sample files for carrying out isobaric-isothermal (NPT)
2			simulations for non-periodic systems using the Langevin Hull.
3	kstocke1	1525
4	gezelter	1527	Input File Composition Bath Properties
5			--------------- ------------------ ---------------------------
6			SPC/E Water clusters:
7			spce_1atm.md 1372 SPC/E cluster 1 atm, 300 K, 0.0089 Poise
8			spce_100atm.md 1372 SPC/E cluster 100 atm, 300 K, 0.0089 Poise
9	kstocke1	1525
10	gezelter	1527	Gold nanospheres:
11			Au_300K.md 20 A radius (1985 Au) 4 GPa, 300K, 0.0089 Poise
12			Au_lowvisc.md 40 A radius (15707 Au) 4 GPa, 400K, 0.0089 Poise
13			Au_highvisc.md 40 A radius (15707 Au) 4 GPa, 400K, 0.07288 Poise
14	kstocke1	1525
15	gezelter	1527	18 Angstrom gold nanospheres in SPC/E Water:
16			spce_Au_1atm.md 1433 Au + 5000 SPC/E 1 atm, 300K, 0.0089 Poise
17			spce_Au_100atm.md 1433 Au + 5000 SPC/E 100 atm, 300K, 0.0089 Poise
18	kstocke1	1525
19	gezelter	1527	In general, to use the LangevinHull integrator, you'll want include
20			these lines in your .md file:
21
22			ensemble = "LangevinHull";
23			targetTemp = 300;
24			targetPressure = 100;
25			viscosity = 0.0089;
26			usePeriodicBoundaryConditions = "false";
27	kstocke1	1525
28	gezelter	1527	The bath is characterized by a pressure, temperature, and viscosity,
29			so these keywords are required, but the values depend on what you are
30			trying to simulate.
31	kstocke1	1525
32	gezelter	1527	Note that the time required for thermal equilibration depends on
33			exposed surface area and bath viscosity.
34	kstocke1	1525