AMBER Archive (2009)

Subject: Re: Re: [AMBER] How can I use the charge I calculated (using mol2 file) ?

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Tue Mar 03 2009 - 07:39:26 CST

On Tue, Mar 03, 2009, ?????? wrote:
>
> I still have some questions.

I suspect that you could answer most of these questions yourself, just
by running some experiments. Try things out and see what happens!
Running LEaP with bad input will *not* break your computer....

>
> You answered that after loading mol2 file which contains information about the charge I calculated, I should load pdb file.
>
> Does this mean mol2 file is just used for the charge?

The mol2 file has lots of information, charges, atom types,
connectivity, and coordinates. You can use the coordinates that are
there, or use the loadpdb command to load new coordinates into your
structure.

...hope this helps...dac

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