Re: parameter file for CHARMM

From: ehenriques_at_qui.uc.pt
Date: Wed May 26 2010 - 03:53:39 CDT

Have a look at
http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/forcefield-html/

.. and you could use residues such as IMD or IME (look in the
top_all27_prot_lipid_na.inp file) as templates.

Hope it helps,

E.

Quoting matziast_at_med.uth.gr:

> Hi,
> I have a problem and I need someone's help. First of all, I will
> tell you which
> is my purpose. I try to create the parameter file of a small
> molecule in order
> to run molecular dynamic simulations. Specifically, I have a ring
> with 5C that
> has a bending in one side and I want to make flat this ring.I don't know how.
> How I can find which parameters are the correct ones?
> I would appreciate any advice.
> Thank you in advance.
> Maria
>
>

-- 
Elsa S. Henriques                     e-mail: ehenriques_at_qui.uc.pt
Investigadora Auxiliar
Biologia Estrutural e Computacional (@CNC)
e Grupo de Química Estrutural (@CCC)
Cv15 - RMB Lab
Departamento de Química - Universidade de Coimbra
3004-535 COIMBRA                         Portugal
Tel.: +351 23 9852080 - ext.417
Fax : +351 23 9827703

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