[Chimera-users] delete water residues: mangled atom specifier

George Tzotzos gtzotzos at me.com
Mon Oct 6 15:41:56 PDT 2014


Hi Elaine,

Many thanks. Your help is greatly appreciated.

Regards

George

On 6Oct, 2014, at 7:30 PM, Elaine Meng <meng at cgl.ucsf.edu> wrote:

> Hi George,
> You need something more like:
> 
> del  :wat  &  ~  :1355.water
> 
> (delete wat residues AND NOT residue 1355 in water chain)
> 
> I hope this helps,
> Elaine
> ----------
> Elaine C. Meng, Ph.D. 
> UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
> 
> On Oct 6, 2014, at 2:02 PM, George Tzotzos <gtzotzos at me.com> wrote:
> 
>> I’m running an amber trajectory and in particular snapshots I’d like to delete all water molecules but one.
>> 
>> If I do 
>> 
>> del :WAT !1355.water 
>> 
>> I get a “mangled atom specifier”. Obviously I got the wrong syntax. Your help will be much appreciated
>> 
>> Regards
>> 
>> George
> 




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