[gmx-users] heat apears

[parinald at unsl.edu.ar]

Thank ´s  Dallas and Anton:
     Now I  run g_energy to analyze temperature, presure and volume,  
started the simulation at 300 K and the size of the box was (2.5  2  2).

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.