[gmx-developers] Atom names in GMX

[Mark Abraham]

Hi,

OK that could well be right :-( Looks like a job for sed, then! (for now)

Mark

On Wed, May 6, 2015 at 10:53 PM Alexey Shvetsov <alexxy at omrb.pnpi.spb.ru>
wrote:

> Hi!
>
> Mark Abraham писал 06-05-2015 23:28:
> > Hi,
> >
> > Some things might be, I seem to recall. But there's lots of different
> > kinds of fields, so best would be to try it out. If it can't be
> > matched...
>
> It seems to be case insensetive =\ As well as for rtp block names.
>
>  From amber99sb+glycam additions (whic mostly uses atom names like this
> Os Oh etc)
>
> C  OS         1     0.1323   376560.0 ; new99
> C  Os         1     0.1323   376812 ; Parm99
>
> grompp thinks that there are redefined params
>
>
>
> WARNING 1 [file ffbonded.itp, line 120]:
>    Overriding Bond parameters.
>
>    old:                                          0.1323 376560 0.1323
> 376560
>    new: C Os 1 0.1323 376812
>
>
> PS same for rtp block names (glycam for example have ~2700 blocks)
>
> >
> > Mark
> >
> > On Wed, May 6, 2015 at 10:21 PM Alexey Shvetsov
> > <alexxy at omrb.pnpi.spb.ru> wrote:
> >
> >> Hi all!
> >>
> >> Are atomnames in forcefields case sensetive?
> >>
> >> --
> >> Best Regards,
> >> Alexey 'Alexxy' Shvetsov, PhD
> >> Department of Molecular and Radiation Biophysics
> >> FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
> >> Leningrad region, Gatchina, Russia
> >> mailto:alexxyum at gmail.com
> >> mailto:alexxy at omrb.pnpi.spb.ru
> >> --
> >> Gromacs Developers mailing list
> >>
> >> * Please search the archive at
> >> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List [1]
> >> before posting!
> >>
> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists [2]
> >>
> >> * For (un)subscribe requests visit
> >>
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
> >> [3] or send a mail to gmx-developers-request at gromacs.org.
> >
> >
> > Links:
> > ------
> > [1] http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List
> > [2] http://www.gromacs.org/Support/Mailing_Lists
> > [3]
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
>
> --
> Best Regards,
> Alexey 'Alexxy' Shvetsov, PhD
> Department of Molecular and Radiation Biophysics
> FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
> Leningrad region, Gatchina, Russia
> mailto:alexxyum at gmail.com
> mailto:alexxy at omrb.pnpi.spb.ru
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20150506/dd11e176/attachment.html>