[gmx-users] Heating the system

[li weihua]

Hi,all
   I am a new user for Gromacs. After minimization, I want to heat my 
system from 0K ,100K,200K to 300K in a short period(e.g.30ps). However, i 
don't know if it is right to set up the parameters of heat.mdp. 
  In heat1.mdp:
  ...
  nsteps=5000
  dt    =0.002
  ref_t =0K
  ...
  In heat2.mdp:
  ...
  nsteps =5000
  dt     =0.002
  ref_t  =100K
  ...
  In heat4.mdp
  nsteps =5000
  dt     =0.002
  ref_t  =300K
  But,in the energy curve,I found that the energy reached the reference 
temperature very fast,and then flutuated at the ref_t.
  Are my .mdp file right? 
  Anyone can give me some help? Thank you very much!


Best regards,
nkyx
 





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