OK, this replying to myself is getting to be a bad habit :-(
I have read the documentation more carefully, and I now see my case would
be handled with no problem. The way I read it at first was that you were
trying to put the actual bond command information in the mol2 file. That
would have not made any sense, but I now see the RESIDUECONNECT section
just defines the connect2, ..., connect5 atoms.
Bud Dodson
On Nov 20, 2011, at 10:02 AM, FyD wrote:
> Dear Jason,
>
>> The "loadOFF" command in leap allows you to load any library files you have
>> laying around. The directories that are searched for the library files are
>> $AMBERHOME/dat/leap/lib as well as the current working directory. You can
>> add more directories to your search path via the -I flag to tleap. That is,
>>
>> tleap -I/path/to/my/libs
>
> ok thanks.
>
> We have developed a new force field library file format .
> q4md-forcefieldtools.org within LEaP.
>
> See http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
> -I.3.4.- The mol3 file format
> http://q4md-forcefieldtools.org/Tutorial/leap-mol3.php
>
> regards, Francois
>
>
>
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--
M. L. Dodson
Business email: activesitedynamics-at-gmail-dot-com
Personal email: mldodson-at-comcast-dot-net
Gmail: mlesterdodson-at-gmail-dot-com
Phone: eight_three_two-five_63-386_one
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Received on Sun Nov 20 2011 - 13:00:04 PST
