Hi Luca,
as Eleanor mentioned, in the i2 interface there is in the option menu an
add water button. That will automatically run the coot find waters script
similar to the old interface. Paul did use some very sensible values to
look for blobs, which might be waters. These ones are used (basically
You don’t say quite how you are doing this. There is an option in the i2
pipeline to add waters using coot when the r factor falls below some
assigned value.
This is done using COOT.
One can debate whether it is a useful option or whether the user would be
better o open COOT and supervise the water
Dear Jon,
thanks for your answer. Maybe I have been too quick in writing my last message.
The point is that with the old CCP4 interface, I would have been able to run
Coot-findwaters to automatically add and remove water molecules at certain
DELFWT and FWT rmsd tresholds, respectively, through
Hello, I'm not totally up-to-the minute with this but I didn't know that refmac
itself added waters so maybe it's another program in an i2 pipeline, or
something. However, I know another excellent refinement program that does ;-)
and an excellent graphics program that does, too ;-0
In the past,
Dear CCP4 people,
I am approaching in these days to the new CCP4i2 interface and, in particular,
to REFMAC. Can anyone quickly explain what the factor R, that must be chosen in
order to automatically add water molecules, is? How can I relate this value
with the previous DELFWT and FWT map valu
