[gmx-users] high temperature

[V.V.Chaban]

confusion in degrees of freedom...



On Sun, Mar 1, 2015 at 5:46 AM, mah maz <mahmaz71 at gmail.com> wrote:

> Dear all,
>
> I have a CNT system. I have set the mdp file as follows, but the
> temperature output is logically more than what I expected even in the
> production step(around 500k). I have changed the mdp file several times but
> it doesn't work. What are the possible causes of problem?
> Thank you!
> dt                  =  0.0001
> tinit               =  0
> nsteps              =  2000000
> nstxout             =  1000
> nstvout             =  1000
> nstfout             =  0
> nstlog              =  1000
> nstenergy           =  1000
> nstlist             =  5
> ns_type             =  grid
> rlist               =  0.9
> coulombtype         =  cut-off
> rcoulomb            = 0.9
> rvdw                =  0.9
> rvdw_switch         =  0.5
> vdwtype             =  switch
> pbc                 = no
> integrator          = md-vv
> Tcoupl              =  nose-hoover
> tau_t               =  0.1
> ref_t               =  300
> tc_grps             = CNT
> gen_temp            = 300
> pcoupl               = no
> --
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