AMBER Archive (2007)

Subject: Re: AMBER: xleap loading files

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sat Dec 15 2007 - 07:04:46 CST

> Quoting Taufik Al-Sarraj:
>
>> I am just wondering in the tutorials i have done the files that xleap
>> can read are *.pdb, *.prmtop and *.inpcrd.
>>
>> my question is can i load biosym, mopac, CharMm or MDL file types in xleap?

With AMBER 8-9, you can also read Tripos mol2 files within LEaP.
Moreover, with the new features implemented by C. Cezard in LEaP, you
can now write mol2 files with LEaP. See
http://q4md-forcefieldtools.org/Tutorial/leap.php

In insightII (for instance), you can read/generate Tripos mol2 files
from the biosym file format, then load those Tripos mol2 files in LEaP
to generate LEaP OFF force field libraries and/or prmtop/prmcrd files.

You will find more information about that @
http://q4md-forcefieldtools.org/Tutorial &
http://q4md-forcefieldtools.org/REDDB/

regards, Francois

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