Quoting Marta Rossini <marta.rossini.live.com>:
> I want to relax specific residues in a protein, but it's very
> complicate to select them manually using xleap interface. Is there a
> command to select specific residues (es: ALA32) in xleap or in
> tleap too (since the function "relax" has been included in tleap)
> and include them into a unit?
Please see:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
&
http://q4md-forcefieldtools.org/Tutorial/leap.php
regards, Francois
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Received on Fri Apr 18 2008 - 21:15:31 PDT
