John,
Inverting the chirality of an asymmetric carbon is available in XLEaP
BUT ALSO in tLEaP (thus this can be used in a script based approach)
See
http://q4md-forcefieldtools.org/Tutorial/leap.php#1
Example:
# select the center to be flipped
select DA.1.C3'
# invert the chirality of the C3' center
flip DA
You might also try replacing x by -x.
regards, Francois
> I want to flip chirality of my alternating residues in the polymer
> chain.Though xleap unit editor has that option , repeating this manually is
> a bit tedious.
> When I used impose in leap (it does not flip chirality) , my structure
> remains the same and there is no error on use.
>
> Is there any way of getting it done in AMBER.
>
> I appreciate your suggestions.
>
> Thanks
> John
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Received on Tue Dec 21 2010 - 06:00:02 PST
