From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
Date: Fri Dec 18 2020 - 11:22:05 CST
thanks for your reply.
Would it work if I include the pdb files of the whole protein (without
solvent and so on) and then specify atoms with atomNumbers for calculating
the path? and eventually can I specify fittingAtoms the same way, i.e.
using atomNumbers referring to the refPositionsFileN files?
Il giorno ven 18 dic 2020 alle ore 17:36 Giacomo Fiorin <
giacomo.fiorin_at_gmail.com> ha scritto:
> Hello Stefano, yes. The simplest would be to just include in each file
> only coordinates for the atoms that were selected, in the same order as the
> selection. For precision, XYZ files are recommended:
> On Fri, Dec 18, 2020 at 9:50 AM Stefano Guglielmo <
> stefano.guglielmo_at_unito.it> wrote:
>> Dear all,
>> is it possible to use as refPositionsFileN N files containing only a part
>> of the system, let's say the protein without water and ions?
>> Stefano GUGLIELMO PhD
>> Associate Professor of Medicinal Chemistry
>> Department of Drug Science and Technology
>> Via P. Giuria 9
>> 10125 Turin, ITALY
>> ph. +39 (0)11 6707178
-- Stefano GUGLIELMO PhD Associate Professor of Medicinal Chemistry Department of Drug Science and Technology Via P. Giuria 9 10125 Turin, ITALY ph. +39 (0)11 6707178
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