Dear Fabrício,
Probably Packmol, from Unicamp is suitable for what you want
Take a look: http://www.ime.unicamp.br/~martinez/packmol/
I've never used it, but I heard good things about the code, and also the
developers are very welcome for questions.
Good luck
2011/9/12 Fabrício Bracht <
bracht.iq.ufrj.br>
> I have a protein structure I would like to modify by introducing a ACE
> group to a serine sidechain. Since this structure comes from a
> previous simulation, there is a water molecule conveniently placed at
> that specific position. I guess it would be useful if I could simply
> substitute this water molecule by the (-(C=O)CH3) fragment. I have
> read read the tutorial which describes how to create a custom residue,
> but I would like to know if there is a simpler way of making this type
> of addition to the structure like a structure editor or even by
> addition via xleap. The whole "creating a ligand file, approaching
> manually and bonding via xleap" sounds like too much for something
> that is not really a ligand. Well, any suggestion is welcome here.
> Thank you
> Fabrício
>
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--
--
Bruno Barbosa Rodrigues
PhD Student - Physics Department
Universidade Federal de Minas Gerais - UFMG
Belo Horizonte - Brazil
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Received on Mon Sep 12 2011 - 20:30:02 PDT
