On Wed, 1 Jul 2015 18:04:37 +0200
Ignacio Faustino <ignacio.faustino.gmail.com> wrote:
> Could you suggest me a way to keep the order of the residues from the
> input PDB? Or an alternative?
One possibility I see is to create a "custom" water molecule in a way
that leap would not recognise it. I guess renaming the residue should
do the trick but would also need a mol2/frcmod to reflect the original
parameters for your water type.
The other thing that comes to mind would be to look into ParmEd. I
guess some scripting with it to reorder molecules might work.
Cheers,
Hannes.
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Received on Wed Jul 01 2015 - 09:30:04 PDT
