Cpptraj can now read mol2 files as prmtops/coords. Support for writes
coming soon...
-Dan
On Wed, Jan 12, 2011 at 3:19 PM, David A. Case <case.biomaps.rutgers.edu> wrote:
> It would (I think) be doable to augment ambpdb to have a -mol2 flag that
> would output a mol2 file rather than a pdb file. Just seeing if anyone wants
> to volunteer....
>
> There could also be a "mol2" flag to the trajout command in ptraj or cpptraj.
> That is a little clunkier, since people might not think of ptraj as having
> that capability, but would also skin the cat.
>
> ...dac
>
>
> ----- Forwarded message from Baptiste Legrand <bap.legrand.gmail.com> -----
>
> Date: Wed, 12 Jan 2011 19:36:04 +0100
> From: Baptiste Legrand <bap.legrand.gmail.com>
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: [AMBER] Can we load rst files in leap?
>
> I want to use structures from a previous MD run in vacuum to launch a
> run in a solvent box. Is it possible to load directly my rst and prmtop
> files in leap to create "solvated" starting files?
> For the moment, I have convert the rst files in pdb using ambpdb
> nevertheless the generated pdb don't have the 'atom type' column and
> cannot be loaded in leap.
>
> ----- End forwarded message -----
>
>
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Received on Thu Jan 13 2011 - 15:30:03 PST
