Quoting Marta Rossini <marta.rossini.live.com>:
> this is what I meant, but now I obtain an "ERROR: syntax error" when
> I type the command relax also if I try to reproduce your example! I
> loaded leaprc.ff99 at the startup, and I don't understand what is
> wrong...
First strickly follow the q4md-forcefieldtools.org tutorial,
i.e. selecting the atoms
then modify the LEaP script by selecting the residue instead of the atoms.
Each you get an error (because you wrote a wrong command), it might be
better to start a new LEaP session because sometimes LEaP does not
work anymore once a wrong command is entered (???).
regards, Francois
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Received on Fri Apr 18 2008 - 21:15:38 PDT
