Dear Peter,
> I saw in the leap source code that there is a command 'flip' in
> comand.c - I am trying to flip the chirality of some atoms in a
> peptide using tleap rather than xleap with AmberTools1.5. I am
> getting segmentation faults so I think my syntax is not correct.
>
> Can anyone send me a line that shows how 'flip' works in tleap?
The syntax is "flip unit".
See
http://q4md-forcefieldtools.org/Tutorial/leap.php
regards, Francois
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Received on Wed Aug 31 2011 - 09:00:03 PDT
