Hi Hector,
Follow this link to the AMBER tutorial that will help you with what you
need.
http://ambermd.org/tutorials/basic/tutorial4b/index.php
The tutorials section has a lot of examples and covers most of the things
that you will want to do and it's a good place to start.
Regards,
Anthony Cruz
Ph.D. Candidate
Kurtzman Lab and Lopez Lab
Lehman College,
The City University of New York,
Department of Chemistry, Davis Hall, Room 101/302
250 Bedford Park Boulevard West,
Bronx, New York 10468, USA
On Wed, Mar 10, 2021 at 12:00 PM LOZANO ORDOÑEZ, HECTOR <
hector.lozano.repsol.com> wrote:
> Hi all,
>
> I would like to obtain de Lennard - Jones parameters of a molecule from a
> mol2 file but I have not been able to discover how to do it. Is it
> necessary to run a first optimization calculation or is ir possible to
> obtain the parameters from a .sdf or .pdb file? Could yoy give me a hint of
> what command sequences should I use?
>
> Thank you.
>
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Received on Wed Mar 10 2021 - 10:30:03 PST
