Hi, Balaji,
I am not sure what exactly goes wrong, but I thought that your atom masks
might be wrong. Please check if other script works and if you need to update
your ptraj program.
Best,
Jianyin Shao
PTRAJ: donor mask :1-40.O
> Mask [:1-40.O] represents 1260 atoms
>
> PTRAJ: acceptor mask :1-40.N :1-40.H
> Mask [:1-40.N] represents 1260 atoms
> Mask [:1-40.H] represents 1260 atoms
>
>
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Received on Thu Jun 04 2009 - 01:10:51 PDT
