Next: Slow-growth simulation
Up: Performing the simulations
Previous: Biased molecular dynamics
N.B. This document is no longer maintained, please visit our wiki.
Constrained molecular dynamics
VASP can handle multiple (even redundant) constraints, note however that a too large number of constraints
can cause problems with the stability of the SHAKE algorithm. In the problematic cases, it is recommended
to use a looser convergence criterion and to allow a larger number of iterations in the SHAKE algorithm
(see Sec. 6.62.3).
The hard constraints can be used also in metadynamics simulations (MDALGO=1121).
Information about constraints is written in file REPORT, check the lines
following the string "Const_coord".
- define the standard MD-related parameters: IBRION=0, TEBEG, POTIM, NSW
- set MDALGO to 1 or 2 for a simulation with Andersen, or Nose-Hoover
thermostat, respectively (check description of ANDERSEN_PROB and SMASS
for the thermostat-specific setting)
- define geometric constraints in file ICONST (see Sec. 6.62.4),
the input parameter STATUS for constrained coordinates must be set to 0
- if the free-energy gradient is to be computed, set LBLUEOUT=.TRUE.,
see Sec. 6.62.3
N.B. Requests for support are to be addressed to: firstname.lastname@example.org