[gmx-users] Converting of itp topology files
Mark.Abraham at anu.edu.au
Thu Nov 10 12:46:15 CET 2011
On 10/11/2011 10:43 PM, James Starlight wrote:
> The problem is that my .itp done for old gromos ff consist of
> parameters for molecule wich has some specific groups wich not preset
> in the gromos96 ff so pdb2gmx is not good decision :)
Then you'll have to work out how the old .itp worked, and how that
functionality works in the current force field and file format. Chapters
4 and 5 are your friends here.
> By the way I'm intresting what changes were done in the dihedrail
> terms since gromos87 ff.
> E.g I found topology wich consist of parameters for D-amino asids and
> I want to compare it with L-analogs in gromos96 to find possibe way to
> make such parametrisation in the gromos96
> 2011/11/10 Mark Abraham <Mark.Abraham at anu.edu.au
> <mailto:Mark.Abraham at anu.edu.au>>
> On 10/11/2011 9:30 PM, James Starlight wrote:
> Dear Gromacs Users!
> I need tto convert topology.itp fule made for my molecule for
> the old gromos87 force field to the form wich would be
> suitable for the simulation with the gromos96 force field.
> What main corrections should I do in my existing .itp topology?
> Use pdb2gmx with gromos96 to find out the form of the solution.
> Then adapt as necessary.
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