On Sat, Sep 19, 2009, FyD wrote:
>
> We tried here to play with t/xLEaP to re-generate the P2M, P1 & C5
> building blocks from the dCTP2.mol2 (or dCTP2.off) file without success:
>
> P2M = copy dCTP2.1 seems to work
> desc P2M seems to work as well
> but
> savemol2 P2M P2M.mol2 1 does not work
> edit P2M does not work
>
> It might be normal as P2M is a "constituent" of dCTP2. However, this
> would be convenient if such a copy would be possible. We did not try
> sleap...
I certainly agree that LEaP does not do as well as it should in reading (and I
guess, saving) mol2 files. I'm hoping we can improve this soon; but for now,
it's probably safest to put only single resdiues into mol2 files that are
intended to be used by LEaP. (And, the problems noted above may or may not
have to do with mol2 formats, but may reflect hidden problems in the first
line, in that extracting a piece from a larger unit may not actually work the
way it should...I'll post more when I have a better handle on what is
happening.)
...thanks for the input...dac
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Received on Fri Sep 18 2009 - 20:00:01 PDT
