[gmx-users] soft-core

[Justin A. Lemkul]

fancy2012 wrote:
> Dear GMX users,
> when I generate the input file of MD simulation using grompp, I get this 
> error: ERROR: The soft-core power is 0 and can only be 1 or 2. I don't 
> know how to figure it out?  Could somebody give me a hand? Thanks very 
> much in advance!

You haven't specified a value for sc-power, so the default of zero is taken. 
Manual section 7.3.23.

-Justin

> Here is the mdp file:
> cpp                 =  /lib/cpp
> constraints         =  all-bonds
> integrator          =  md
> tinit               =  0.0
> dt                  =  0.002   
> nsteps              =  25000     
> nstcomm             =  1
> nstxout             =  10000
> nstvout             =  0
> nstfout              =  0
> nstlog              =  500
> nstenergy           =  250
> nstxtcout           =  1000
> xtc_precision       =  1000
> xtc_grps            =  Protein
> nstlist             =  5
> energygrps          =  Protein SOL
> ns_type             =  grid
> rlist               =  0.9
> coulombtype         =  Reaction-Field
> epsilon_r            =  78.0
> rcoulomb            =  1.4
> rvdw                =  1.4
> Tcoupl              =  Berendsen
> tc-grps             =  Protein SOL
> ref_t               =  300 300
> tau_t               =  0.1 0.1
> Pcoupl              =  Berendsen
> tau_p               =  1.0
> compressibility     =  4.6e-5
> ref_p        ;        =  1.0
> free_energy         =  yes
> init_lambda         =  0.00
> sc-alpha            =  1.51
> All the best,
> fancy
>  
>  
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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