You should use nmropt option for gradual heating but it is use for ntt =1 which do
not ensure temperature is even all over parts of the molecule. This can lead to
the phenomenon of hot solvent, cold solute.To avoid it you can use ntt=3 where
no need to heat system gradualy.
You can reffer to following tutorial:
http://www.rosswalker.co.uk/tutorials/amber_workshop/Tutorial_one/section3.htm
> Hi All,
> I want to heat my system slowly to prevent artifacts generation. I run the
> below mentioned script for initial heating equilibration. But still the
> system got heated up very quickly and within 3ps interval the temprature
> reaches to 276 K. i need help regarding heating the system slowly.
>
> &cntrl
> imin = 0,
> irest = 0,
> ntx = 1,
> ntb = 1,
> cut = 10.0,
> ntr = 1,
> ntc = 2,
> ntf = 2,
> tempi = 0.0,
> temp0 = 300.0,
> ntt = 3,
> gamma_ln = 1.0,
> nrespa=2,
> nstlim = 100000, dt = 0.002,
> ntpr = 100, ntwx = 100, ntwr = 1000,
> /
> Keep Protein fixed with weak restraints
> 10.0
> RES 1 122
> END
> END
>
> --
> Hirdesh
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 03 2010 - 04:00:03 PDT
