MDALGO: Difference between revisions

Revision as of 15:37, 9 April 2014

MDALGO = 0 | 1 | 2 | 3 | 11 | 21 | 13
Default: MDALGO = 0

Description: MDALGO specifies the molecular dynamics simulation protocol (in case IBRION=0, and provided VASP was compiled with -Dtbdyn).

Standard molecular dynamics (IBRION=0), the same behavior as if VASP were compiled without -Dtbdyn.

Andersen thermostat.

Nose-Hoover thermostat (SMASS needs to be specified in the INCAR file).

Langevin dynamics.

Metadynamics with Andersen thermostat.

Metadynamics with Nose-Hoover Thermostat (SMASS needs to be specified in the INCAR file).

Up to three user-defined atomic subsystems coupled with independent Andersen thermostats.

@@ Line 5: / Line 5: @@
 *{{TAG|MDALGO}}=0
-:Standard molecular dynamics, the same behavior as if VASP were compiled without [[Precompiler_flags|-Dtbdyn]] ({{TAG|IBRION}}=0).
+:Standard molecular dynamics ({{TAG|IBRION}}=0), the same behavior as if VASP were compiled without [[Precompiler_flags|-Dtbdyn]].
 *{{TAG|MDALGO}}=1