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 - 09:30:03 PDT
