[gmx-users] to print parameters used from force field

[gromacs query]

Dear Mark,


>> Grep?

Sorry but I mean to say I have say .itp file like this

[ bonds ]
;   ai     aj    funct    c0    c1    c2    c3
     1      2    1
and so on....

[ angles ]
;   ai     aj     ak    funct    c0    c1    c2    c3
     2      1      3    1
and so on.....

So I want to extract params from oplsaa for all these. Or do I need to map
atom types for these atom numbers then only I can extract or is there any
inbuilt Gromacs module in this regard

regards,



On Tue, Jun 18, 2013 at 11:32 AM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> Grep?
> On Jun 18, 2013 10:23 AM, "gromacs query" <gromacsquery at gmail.com> wrote:
>
> > Dear All,
> >
> > Is there any way to print parameters used for system (just for the
> > atomtypes present in system). I have all necessary files (top, tpr, gro
> and
> > oplsa.ff)
> >
> > regards,
> > Jiom
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