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 <[email protected]>wrote:
> Grep?
> On Jun 18, 2013 10:23 AM, "gromacs query" <[email protected]> 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
> > --
> > gmx-users mailing list [email protected]
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > * Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to [email protected].
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> --
> gmx-users mailing list [email protected]
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to [email protected].
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
