> 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.
Besides, you could read the following web site:
Tripos mol2 file format:
http://www.tripos.com/index.php?family=modules,SimplePage,,,&page=sup_mol2&s=0
PDB file format:
http://www.wwpdb.org/documentation/format23/v2.3.html
Using Tripos mol2 file format in LEaP:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#15
regards, Francois
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Received on Wed Mar 04 2009 - 01:21:32 PST
