Re: [modeller_usage] allhydrogen model and nselat error

[Modeller Caretaker <>]

Starr Hazard wrote:
> I am experimenting with leaving crystal waters in my template structures.
>
> I am also trying the python scripting for the first time.
>
> I have been trying to get MODELLER8v1 to accept a single template.
> The template has hydrogens as do the waters. This works out to
> 6324 atoms.
>
> The rsr file has lots of entries for atom 6324. This suggests that 
> counting atoms is not a problem.
>
> The execution stops with an csrng and a nselat error indicating
> that the atom index is out of bounds and out of range. The atom numbers 
> are for 6320 an 6319. 6319 is an oxygen; 6320 one of its hydrogens.

I cannot reproduce your problem unless you send me your input files. See 
http://salilab.org/modeller/manual/node11.html

Your script looks OK, except that you should not put quotes round 
assess.DOPE or assess.GA341.

	Ben Webb, Modeller Caretaker
--
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