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

[Florian Dommert]

Hi,

 I just recently learned from the mailing list that there is an -pp option
in grompp, which should write all parameters into a single top file. Haven't
tried it yet, but it should work.

/Flo

-------
Dr. rer. nat. Florian Dommert

Institut für Computerphysik
Universität Stuttgart
Allmandring 3
D-70569 Stuttgart

Tel.: 0711-68563613
Fax: 0711-68563658

> -----Ursprüngliche Nachricht-----
> Von: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] Im Auftrag von gromacs query
> Gesendet: Dienstag, 18. Juni 2013 10:42
> An: Discussion list for GROMACS users
> Betreff: Re: [gmx-users] to print parameters used from force field
> 
> 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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