[gmx-users] Large VCM problems

[Dechang Li]

Hi,
	When I used BD or SD simulation, it always occurs a problem called
'Large VCM', but the simulation works well! Is the simulation result
believable? Here is my md.mdp file:

integrator          =  bd 
comm_mode           = Angular
Tcoupl              =  berendsen
tau_t               = 1.0    
tc-grps             =  protein
ref_t               =  300.0     
bd_fric              = 6129.788

Is the 'bd_fric' too large?

When I used LD simulation,there are the same problems:

integrator          =  sd 
comm_mode           = Angular
Tcoupl              =  berendsen
tau_t               = 0.2    
tc-grps             =  protein
ref_t               =  300.0

Thank you for your answers.


　　　　　　　　Dechang Li
　　　　　　　　Li.DC06 at gmail.com
　　　　　　　　　　2007-04-16