On Thu, Feb 04, 2010, Nicholas Musolino wrote:
>
> What I would like to do is simply (a) load the cand5_lig.parm7 with 49
> ligands, and then (b) load in the PDB coordinates of these 49 ligands'
> atoms from the final frame of my ligand layer-only simulation. Is there
> any way to do this with tLeap?
Why do you need to do (a)? In any event, LEaP doesn't allow you to load
prmtop files. But just using (b) should work: load the mol2 files for each
unique unit, then do this:
x = loadPdb <pdbfile with the coordinates you want>
saveAmberParm x prmtop prmcrd
It's possible I don't understand your problem, but this is the way LEaP
expects to be applied.
...good luck....dac
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Received on Thu Feb 04 2010 - 20:00:02 PST
