Solid-2.0::Static Examples

Below are several examples of performing static simulations (things where the spinning speed it set to 0). You could easily make these into spinning by setting the wr!=0.

Basic

Below is an input file the a basic static simulation of 2 CSAs...the crystal file came from the BlochLib distribution.

spins{

#the global options
numspin 2
T 1H 0
T 1H 1

C 5000 2134 0 0
C -5000 2789 0.5 1
}

parameters{

powder{
aveType ../../../../crystals/rep2000
}

#the intergrator step size
maxtstep=5e-6

#number of 1D fid points
npts1D=512

#sweepwidth
sw=40000

roeq= Iz
detect=Ip
filesave=data
}

pulses{

#set the spinning
wr=0
#set the rotor
rotor=0
#set the detection matrix
detect(Ip)
#set the inital matrix
ro(Ix)

#no pulses nessesary for ro=Ix

#collect the fid
fid()
savefidtext(simpSTA) #save as a text file
}

Here is the generated spectrum

Basic 2D using multi sections

Below is an input file the a basic static simulation of '2D' in the direct dimension we use the Dipole ONLY spin system, and in the indirect dimension we use the CS spin system....

# a simple static spectra using 2 differnet spin
# systems for each dimension
# using the basic algorithms

spins{

    #the global options
    numspin 2
    T 1H 0
    T 1H 1

    spin1{
        C 5000 2134 0 0
        C -5000 2789 0.5 1
    }

    spin2{
        D 1254 0 1
    }
}

parameters{

    powder{
        aveType ../../../../crystals/rep678
    }

#the intergrator step size
    maxtstep=1e-6

#number of 1D fid points
    npts1D=256

#sweepwidth
    sw=10000

#the eq matrix
    roeq=Ix
}

pulses{

#our 2D points
    fidpts=256
    2D()
#set the spinning
    wr=0
#set the rotor
    rotor=0

#set the detection matrix
    detect(Ip)
#set our initial matrix
    ro(Ix)
    dwell2D=0.00002
#set the inital matrix
    loop(i=0:fidpts-1)

    #use the second spin system for the direct dim
        spinsys(spin2)

    #collect the fid (to get the first point)
        fid(i)

    #do not need to propogate the last point
        if(i!=(fidpts-1))
        # 'indirect dim' spin system
            spinsys(spin1)

        #a delay for the second dim
            1H:delay(dwell2D)
        end
    end
    savefidmatlab(2dstat) #save as a matlab file
}

Here is the generated spectra

a series of 1Ds (a 2D data set)

An example demonstrating how to use 'alterSys' to collect various fids for different dipolar couplings on the system

# a simple static spectra using that loops
# through a bunch of dipole couplings and places them in a 2D set

spins{
    #the global options
    numspin 2
    T 1H 0
    T 1H 1
    C 5000 2134 0 0
    C -5000 2789 0.5 1
    D 1254 0 1

}

parameters{
    powder1{
        aveType ../../../../crystals/rep678
        thetaStep 233
        phiStep 144
        gammaStep 0
    }

#the intergrator step size
    maxtstep=1e-6

#number of 1D fid points
    npts1D=256

#sweepwidth
    sw=50000

#the eq matrix
    roeq=Ix
}

pulses{

#our 2D points
    fidpts=128
    2D()

#set the spinning
    wr=0

#set the rotor

    rotor=0
#the dipole step
    dipStep=100
    dip=100

#set the detection matrix
    detect(Ip)

    loop(i=0:fidpts-1)
        ro(Ix) #reset the desity matrix

    #change the dipole copling
        alterSys(D01, dip)
        dip=dip+dipStep

    #collect the fid
        fid(i)
    end
    savefidmatlab(2dalter) #save as a matlab file
}

Here are the generated spectra

a 1D decoupling experiment over the the dcoupling amplitude

An example demonstrating how to use the fid(i) to collect a 1D fid that demonstrates CW-decoupling between a 1H and 13C. Below are a series of 1D point-to-point experiments that loop through a series of dceoupling amplitudes.

# A static decoupling sim
# this is by nessescity a point to point
# as there is a pulse during the fid collection

spins{

    #the global options
    numspin 2
    T 1H 0
    T 13C 1
    C 5000 2134 0.8 0
    C 5000 2789 0 1
    D 8300 0 1

}

parameters{

    powder1{
        aveType zcw
        thetaStep 377
        phiStep 233
        gammaStep 0
    }

#number of 1D fid points
    npts1D=256

}

pulses{

#a point to point
    ptop()
    2D()
#the number of decouple amplitudes to use
    dcpts=50

#set the spinning
    wr=0

#set the rotor
    rotor=0

#set the detection matrix
# detect the 13C
    detect(Ip_1)

#the decouple amplitude
    dcamp=0
    dcstep=150000/dcpts

#our dwell
    dwell=1/50000

#NOTE: this would be invalid for
# wr>0 as the calulation would require
# a time dependant propogaor!
    sub1{
        1H:pulse(dwell, 0, dcamp) | 13C:delay(dwell)
    }

    loop(i=0:dcpts-1)
    #set the desity matrix to a pulse 13C and
    # not pulsed 1H
        ro(Ix_1+Iz_0)

    #must 'use' the subsection as
    # the dcamp changes
        use(sub1)

    #collect the fid
        fid(i)

    #advance the dc amplitude
        dcamp=dcamp+dcstep

    end
    savefidmatlab(decoup) #save as a matlab file
}

Here are the generated spectra

Contact: Bo Blanton