[gmx-users] shift function for vdwtype and density

[Mark Abraham]

Yanmei Song wrote:
> Dear all:
> 
> This is the mdp I just used for the system. The funny thing is after a 
> 8ns simulation I got a very high pressure and temperature:
> 
>  Temperature               343.437   
> Pressure (bar)               45.782 
> 
> I also did another run with removing the vdw_switch in mdp and keep all 
> other condition unchanged.  I got good result.
> 
> The following is my mdp:
> 
> cpp                 =  /lib/cpp
> constraints         =  all_bonds
> integrator          =  md
> dt                  =  0.004   ; ps !

I'd suspect that this value for dt is also not likely to have been used 
during parameterization.

Mark