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 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 1: / Line 1: @@
 {{TAGDEF|MDALGO|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 11 {{!}} 21 {{!}} 13|0}}
-Description: {{TAG|MDALGO}} specifies the molecular dynamics simulation protocol (in case {{TAG|IBRION}}=0, and provided VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
+Description: {{TAG|MDALGO}} specifies the molecular dynamics simulation protocol (in case {{TAG|IBRION}}=0 and VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
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