Hi,
a very good explanation of mask sintaxis is in the manual: (1st subsection
of ptraj's explanation)
AMBER7--> page 197
AMBER6--> page 281
Well, an atom is indicated by an . and a residue by a : ,but in the manual
explains this much better.
Hope this helps,
Blas
---------------------------------------------------------------------------
Jose R. Blas
Molecular Modelling & Bioinformatics e-mail: jramon.mmb.pcb.ub.es
IRBB, Parc Cientific de Barcelona phone: + 34 93 403 71 55
C/Josep Samitier 1-5,
08028 Barcelona
On Sun, 23 Mar 2003, Jiyoung Heo wrote:
> Dear all,
>
> Can I define one specific atom as a 'mask' in ptraj? In that case, what
> is the format of 'mask'?
> I saw the certain residue ranges or residue name like WAT defined as a
> mask in several examples, but could not find any example using an atom
> as a mask.
> Thanks.
>
> -Jiyoung
>
>
>
Received on Mon Mar 24 2003 - 07:53:01 PST
