restraints need to be defined in a separate file:
&wt
TYPE="END",
&end
DISANG=disang
/
and the diang file has the restraints:
&rst iat=3144,609,0,
r1=.1, r2=3.39, r3=5.39, r4=14.39, rk2 = 10., rk3=10.,
nstep1=0, nstep2=100000000,
&end
&wt
TYPE="END",
&end
On 8/15/07, Sudha Mani Karra <karra.md.gmail.com> wrote:
> Carlos,
> Your input was helpful.
> I had the following md input file:
> &cntrl
> imin = 0,
> irest = 0,
> ntx = 1,
> ntpr = 100,
> ntwx = 100,
> ntwr = 100,
> ntb = 1,
> ntf = 2,
> ntc = 2,
> cut = 8.0,
> igb = 0,
> nstlim = 10000,
> dt = 0.002,
> ntt = 1,
> ig = 71577,
> tautp = 1.0,
> tempi = 0.0,
> temp0 = 300.0,
> nmropt = 1
> /
> &wt
> type = 'END'
> /
> &rst iat= 1, 6,
> r1= 0.0,
> r2= 9.0,
> r3= 9.0,
> r4= 99.0,
> rk2=1.0,
> rk3=1.0
> /
>
> When I look at my .out file, I dont see any restraints that are applied.
> --------------------------------------------------------------------------------
> 3. ATOMIC COORDINATES AND VELOCITIES
> --------------------------------------------------------------------------------
>
> ane
>
> begin time read from input coords = 0.000 ps
>
>
>
> Begin reading energy term weight changes/NMR restraints
> WEIGHT CHANGES:
> ** No weight changes given **
>
> RESTRAINTS:
> No valid redirection requests found
> ** No restraint defined **
>
> Can you please let me know the error which I made in making my input file?
> Also I would like to know how to write these distance deviations (obtained
> due to the restraints) into an output file.
> Thanks,
> Suma
>
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Received on Sun Aug 19 2007 - 06:07:14 PDT
