[gmx-users] current directory files
Mark.Abraham at anu.edu.au
Fri Jun 15 10:30:38 CEST 2012
On 15/06/2012 6:21 PM, tarak karmakar wrote:
> Thanks for the reply.
> One thing, while giving the '-ff' flag it is asking for some string.
> So I renamed all my force field files as except spc.itp and ions.itp.
> Renamed files are .....
> 1) ffprot.atp
> 2) ffprot.rtp
> 3) ffprot.itp [ includes ffnonbonded.itp and ffbonded.itp ]
> pdb2gmx -f test.pdb -o test.gro -p toplo.top -ff prot
> so it'll read all of these files starting with 'ff'
> Then how can I deal with spc.itp and ions.itp files ?? Should I
> include the scp.itp and ions.itp files inside the ffprot,itp ??
> On Fri, Jun 15, 2012 at 12:50 PM, Mark Abraham
> <Mark.Abraham at anu.edu.au <mailto:Mark.Abraham at anu.edu.au>> wrote:
> You need the kind of approach described here
You started with files from some force field. Copy the whole folder,
like it says in the above link. Then modify the files there...
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