[gmx-users] Generating Glycerol parameters from propanol parameters - OPLS
Carlos Navarrro Retamal
cnavarro at utalca.cl
Sun May 25 19:15:28 CEST 2014
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
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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