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

[Ming Tang]

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?

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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