[gmx-users] heat apears

[Nguyen Hoang Phuong]

>
> My .mdp file is:
>
> cpp                 =  /lib/cpp
> constraints         =  all-bonds
> integrator          =  md
> dt                  =  0.002        ; ps !
> nsteps              =  500000        ; total 1000 ps.
> nstcomm             =  1
> nstxout             =  250
> nstvout             =  1000
> nstfout             =  0
> nstlog              =  100
> nstenergy           =  100
> nstlist             =  10
> ns_type             =  grid
> rlist               =  0.5
> rcoulomb            =  0.5
> rvdw                =  0.5
> ; Berendsen temperature coupling is on in two groups
> Tcoupl              =  berendsen
> tc-grps                    =  CL-  NA+         SOL
> tau_t               =  0.1        0.1  0.1
> ref_t               =  300        300  300
> ; Energy monitoring
> energygrps          =  CL-  NA+  SOL
> ; Isotropic pressure coupling is now on
> Pcoupl              =  berendsen
> Pcoupltype          = isotropic
> tau_p               =  0.5
> compressibility     =  4.5e-5
> ref_p               =  1.0
> ; Generate velocites is off at 300 K.
> gen_vel             =  yes
> gen_temp            =  300.0
> gen_seed            =  173529
>
> As a results the temperature comes up 40 K, the new box is (2.4  1.9  1.9)
> and the presure curve goes from 1000 bar to –1000 bar (average 0.2 bar).
> What I´m doing wrong?.
>                       Thank you.
>
>

Hi,

try with

rlist               =  1.2
rcoulomb            =  1.2
rvdw                =  1.2

Phuong