[gmx-users] Generating Glycerol parameters from propanol parameters - OPLS

[Carlos Navarrro Retamal]

Hi Dr. Chaban,
Thanks a lot for your reply.
I was looking into the OPLS’s folder on gromacs, but i could’n find parameters for any kind of lipids, do you know where can i found them?,
Greetings,


--  
Carlos Navarrro Retamal
Bioinformatic engineer
PhD student in Applied Science, Universidad de Talca, Chile
Center of Bioinformatics and Molecular Simulations (CBSM)
Universidad de Talca
2 Norte 685, Casilla 721, Talca - Chile   
Teléfono: 56-71-201 798,  
Fax: 56-71-201 561
Email: carlos.navarro87 at gmail.com or cnavarro at utalca.cl


On Sunday, May 25, 2014 at 2:23 PM, Dr. Vitaly Chaban wrote:

> I would better start from lipids containing GLY backbone then from propanol...
>  
> In any case, basic tests, such as vaporization energy & density
> comparison, will be required.
>  
> Good luck.
>  
> Dr. Vitaly V. Chaban
>  
>  
> On Sun, May 25, 2014 at 6:28 PM, Carlos Navarrro Retamal
> <cnavarro at utalca.cl (mailto:cnavarro at utalca.cl)> wrote:
> >  
> > Dear gromacs users,
> > I’m trying to generate the parameters of Glycerol to use them on OPLS.
> > I was looking them everywhere without luck, but then i realised that on the folder of OPLS on gromacs are the parameters of propanol.
> > So i was wondering, it is ok if i just changed the atoms (at its respective charge) in order to use this parameters in my simulations?
> > Is there anything else i should also changed on the .itp file?
> > Hope someone can help me,
> > Have a nice day.
> > Greetings,
> > --
> > Carlos Navarro Retamal
> > Bioinformatic engineer
> > PhD student in Applied Science, Universidad de Talca, Chile
> > Center of Bioinformatics and Molecular Simulations (CBSM)
> > Universidad de Talca
> > 2 Norte 685, Casilla 721, Talca - Chile
> > Teléfono: 56-71-201 798,
> > Fax: 56-71-201 561
> > Email: carlos.navarro87 at gmail.com (mailto:carlos.navarro87 at gmail.com) or cnavarro at utalca.cl (mailto:cnavarro at utalca.cl)
> >  
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