[gmx-users] Generating Glycerol parameters from propanol parameters - OPLS
Dr. Vitaly Chaban
vvchaban at gmail.com
Sun May 25 22:59:48 CEST 2014
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.
Dr. Vitaly V. Chaban
On Sun, May 25, 2014 at 6:28 PM, Carlos Navarrro Retamal
<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.
> 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 or cnavarro at utalca.cl
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