Hello Ishita--
> I am trying to refine a model (obtained using fold.py) directly
> against proton chemical shifts. I am not familiar with the older
> XPLOR syntax, but I followed some of the suggestions in response to
> earlier questions about this.
>
I assume your input file has lines of the form:
OBSEerved (atom selection) chemShiftVal
>
> When I run the program, the proton chemical shifts do not seem to be
> incorporated in the structure calculation and gives the error:
>
> refine.py(406): dyn.run()
> *--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001
> --*
> | E(kin)+E(poten)= nan E(kin)= 949.429 temperature=
> 3092.391 |
> | E(poten)= nan grad= nan ANGL=
> 12.3546108 |
> | BOND= 0.2960960 IMPR= 0.2828998 PROT=
> nan |
So this is the problem. What do you get by placing this line
immediately after setting up the term in your Python script:
xplor.command('prot print threshold 0.0 all norm end')
This may point out errors in the input.
best regards--
Charles
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