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
[EMAIL PROTECTED]
2007-04-16
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