Use Monte Carlo barostat
-1 ns restrained NPT equilibration using Langevin thermostat and Berendsen barostat
+1 ns restrained NPT equilibration using Langevin thermostat and Monte Carlo barostat
&cntrl
irest = 1,
ntx = 5,
restraintmask = ':1-2',
ntb = 2,
ntp = 1,
- barostat = 1,
+ barostat = 2,
+ mcbarint = 100,
pres0 = 1.0,
comp = 44.6,
taup = 1.0,
