EDNMR

[Khalil]

Hi there,
I tried to use the EDNMR script in the exchange files to run some EDNMR simulation on a Cu2+ binding a Histidine. For some reasons the function EDNMR doesn't work.
I got an error message:

Error in EDNMR (line 40)
oriselWeight = orisel(Sys,Exp,Opt);

Error in EDNMR_test (line 58)
[x1,y1] = EDNMR(Sys,Exp,Opt);

I have attached the script that I used and I would like know if I have done any wrong settings or something is missing.
Any suggestions are much appreciated.
Khalil

[nwili]

The script also needs manual input, so I just used 1100 for the field position.

You need to specify an isotope for copper, there is no automatic function to include natural abundance in the function EDNMR.

also the line

Code: Select all

plot(abs1,spec1,'b',x1,y1/max(y1),x,y/max(y),'r')

cannot work because you did not define what abs1 is.

[Khalil]

Many thanks.