ISOSTRESSXY

NAME
ISOSTRESS - Run MD simulations at constant pressure with an isotropic surface variation ($a,b$ cell parameters) and independent $c$ cell parameter variation. This protocol is engineered for membrane simulations.

SYNOPSIS
ISOSTRESSXY  [PRESS-EXT pext]  [BARO-MASS wpr]  [COMPR compressibility]

DESCRIPTION
See command ISOSTRESS.

EXAMPLES
...
&SETUP
CRYSTAL 40.0 40.0 60.0 90.0 90.0 90.0
&END
...
ISOSTRESSXY PRESS-EXT 0.1 BARO-MASS 10.0 COMPR 5.3e-4
...
The $a$, $b$ cell parameters vary isotropically independent of the $c$ cell parameter under atmospheric pressure.

DEFAULTS
ORAC uses the water compressibility at 300 K (i.e. 5.3 $\times$ 10$^{-4}$ MPa$^{-1}$) as the default compressibility.

WARNINGS

1

ORAC can carry out constant pressure runs with isotropic surface changes only for orthogonal cells.

2

Make sure that when simulations at constant pressure are run ORAC has been compiled with the appropriate PRESSURE option in the config.h file (see Chapter 11)