Thanks very much, Prof. Case, for the suggestion. I'll also look into
multi-residue capabilities of sLeap.
Nicholas Musolino
On Feb 4, 2010, at 10:35 PM, case wrote:
> 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 Fri Feb 05 2010 - 09:00:02 PST
