Hi Dave,
I did the following instead.
cpptraj -p file.prmtop -y file.rst
strip !:.CA
write file.pdb
I guess command "write" is not compactable with strip here. Please correct
me if I am mistaken.
Sorry for the unclear inquiry.
Regards,
Simon
Daniel Roe <daniel.r.roe.gmail.com> 於 2018年8月10日週五 上午12:24寫道：
> Hi,
>
> On Thu, Aug 9, 2018 at 12:05 PM Simon Kit Sang Chu
> <simoncks1994.gmail.com> wrote:
> > Is there an option to cpptraj write / ambpdb only selected atoms in
> > rst (CDF format)?
> >
> > strip command in cpptraj seems to only alter the topology file and the
> > outputted pdb still contains the stripped atoms.
>
> In the future it's better if you report the exact input you used with
> cpptraj - that helps us get a better idea of what may be going wrong.
>
> The 'strip' command will modify both the topology and coordinates. If
> I wanted to write a PDB containing only CA atoms for example, I might
> use something like the following input:
>
> parm myparm.parm7
> trajin mytraj.nc
> strip !.CA parmout strip.parm7
> trajout strip.nc
>
> After this, strip.nc will contain only atoms named CA, and strip.parm7
> will be the corresponding stripped topology.
>
> Hope this helps,
>
> -Dan
>
> >
> > Thanks,
> > Simon
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Received on Thu Aug 09 2018 - 11:00:02 PDT
