On Tue, Mar 29, 2011, thomas.fox.boehringer-ingelheim.com wrote:
>
> this may be a stupid question, but what file format would you recommend to
> define a new residue for leap?
> What Ive done up to now is the sequence
> antechamber -> prepin file -> leap -> *.{crd,top}
I ususally use mol2 rather than prepin. It *should* minimize (eliminate?)
problems with atom-reordering, and lots of other programs can read and write
mol2 files. I think it doesn't encode "head" and "tail" atoms, so you might
need to add that to a leap script that loads such a modified residue.
This would be a good question to post to the mailing list, since you might
get a wider variety of suggestions.
...dac
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Received on Tue Mar 29 2011 - 05:00:06 PDT
