[gmx-users] PEO and OPLS-AA FF in gmx
flormartini at yahoo.com.ar
Fri Sep 25 20:26:30 CEST 2009
Perhaps you can do your parametrization. Enter to the prodrg page and you will see!
The page is:
and you will get your .gro and .top, and you don't need to use the pdb2gmx. If you want to use it anyway, you need to edit the data base, but I think that the manual is not very clear for this item.
I think that you should see the .atp they are in the --/gromacs/share/top/ffGxx.atp where xx is the force field that you would use.
See your .pdb also and compare the atoms that there are not defined.
Laboratorio de Fisicoquímica de Membranas Lipídicas y Liposomas
Cátedra de Química General e Inorgánica
Facultad de Farmacia y Bioquímica
Universidad de Buenos Aires
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TE: 54 011 4964-8249 int 24
--- El vie 25-sep-09, Justin A. Lemkul <jalemkul at vt.edu> escribió:
De: Justin A. Lemkul <jalemkul at vt.edu>
Asunto: Re: [gmx-users] PEO and OPLS-AA FF in gmx
Para: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Fecha: viernes, 25 de septiembre de 2009, 12:32 pm
lammps lammps wrote:
> I want to simulate a PEO chain in water using OPLs-AA FF in Gromacs.
> I have created a .PDB file using Material Studio, but I seems that the pdb2gmx can not dealt with it because of the error" Residue 'xx' not found in residue topology database"
> The question is how can I obtain the .top and .gro file in the framework of OPLS-AA FF. Any suggestion is appreciated.
You have to derive parameters for yourself:
There are a few scripts in the User Contributions section that make efforts to do this for you, but you still have to demonstrate that the parameters are valid.
> Thanks in advance.
> -- wende
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Justin A. Lemkul
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Department of Biochemistry
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