Dear Amber users,
Sorry for my basic question:
It,s possible to load tleap comands from file, insted to use tleap
comand line?
I've tried:
borsuk 15% tleap<wsad1
and I got:
*** Error: getline(): not interactive, use stdio
If I understood it corectly I should use standard input, but I would
like to avoid typing hundred of commands.
Thanks in advance for any piece of advice
Wiktor
thenmalar rathinavelan wrote:
> Dear Amber users,
>
> I have a few doubts regarding the example given in
> directory amber6/examples/resp_charge_fit/adenine
>
> They are:
>
> (i) It seems that number of atoms for adenine is
> lesser than the usual situation (given-26). It
> will be very nice if the pdb file is provided for
> that.
>
> (ii) in ade_1st.in file, I am not able to understand
> the line below:
>
> 1 16 1 17 1 18 1 19 1 20 1
> 23 1 24 1 25
> 1 26 2 20 2 24 2 25 2 26
>
> I like to know why particularly atom numbers
> 16,17,18,19,20,23,24,25,26 of mol1 & 20,24,25,26
> of mol2 alone is choosen for the constraint.
>
> (iii) in ade_2st.in file the following constraints are
> given:
> 6 0
> 1 22
> These constraints corresponds to which carbon and
> hydrogen atom? & what is the basis for choosing
> ivary as 0 & 22 for this two atoms alone. In the same
> input itself all the other ivary is choosen to be -1,
> while it is 0 in stage 1 fitting.
>
> I am very much thanful to those who can clarify my
> doubts.
>
> Thenmalar
>
>
>
>
>
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Received on Thu Oct 03 2002 - 08:41:13 PDT
