On Thu, 2014-02-27 at 16:27 -0300, George Tzotzos wrote:
> Thanks Jason.
>
> The water molecule that comprises part of the solute is numbered as residue 127
>
> One of the default values of the strip_mask is is :WAT. How can one
> set the strip_mask for all water molecules except the one that is part
> of the solute (residue 127)?
Maybe something like
strip_mask = ':WAT,Na+,Cl-&!:127'
You can use parmed.py or cpptraj to check that these masks select the
atoms you want to select.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Feb 27 2014 - 12:00:03 PST
