[gmx-users] adding SR2++ to charm27 force field

[Mark Abraham]

On Tue, Apr 14, 2015 at 11:12 AM, Ming Tang <m21.tang at qut.edu.au> wrote:

> Hi Mark,
>
> Thanks for your reply. I am sure as I changed the files in the charmm27.ff
> installed in my unbuntu system. Is there any other things I need to
> consider?
>

pdb2gmx lists the full path to the folder in which it finds the files it is
actually using. The most likely problem is that it's not finding what you
think it is, and there are many and frequent ways that could happen. Please
check that.

Mark


> Thanks,
> Ming
>
>
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Mark
> Abraham
> Sent: Tuesday, 14 April 2015 6:53 PM
> To: Discussion list for GROMACS users
> Cc: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] adding SR2++ to charm27 force field
>
> Hi,
>
> Inspect the whole output. Is pdb2gmx picking up the version of charmm27
> you think it is?
>
> Mark
>
> On Tue, Apr 14, 2015 at 8:40 AM, Ming Tang <m21.tang at qut.edu.au> wrote:
>
> > Dear all,
> >
> > I am trying to add SR 2++ in charm27 force field. I modified the
> > ffnonbonded.itp, ffnanonbonded.itp, ions.itp, aminoacids,rtp,
> > atomtypes.atp according to the parameters of SR in oplsaa.ff.
> > However, when using pdb2gmx, I came across the following fatal error:
> > Atomtype SR not found.
> > Could anybody give me some advice?
> >
> > Thanks in advance,
> > Ming
> > --
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