Hi,
What version of cpptraj are you using? Also, ‘solventmask’ isn’t a keyword
for ‘watershell’. You just supply a second mask for solvent.
-Dan
On Tue, Aug 16, 2022 at 5:08 AM XP Chen via AMBER <amber.ambermd.org> wrote:
> Hello, everyone,
>
>
> I would like to do multiple `watershell` analysis in one script, however,
> it will display these errors:
> ```
>
> Warning: DataSet 'solventmask[lower]' already present.
> Warning: DataSet 'solventmask[upper]' already present.
> Warning: Set 'solventmask[lower]' contains no data.
> Warning: Set 'solventmask[upper]' contains no data.
> Warning: File 'wsa1-aa.out' has no sets containing data.
> Warning: File 'wsa1-ab.out' has no sets containing data.
>
> ```
>
> I know it is the error of a duplicate dataset name, however, I have no
> experience to modify dataset names.
> Could anyone help me update the script?
> My script is as follows:
> ```
>
> parm new.prmtop
> trajin ../md.nc
>
> watershell :1.NE2 out cb.out lower 3.5 upper 5.0 solventmask :WAT
> watershell :3.ND1 out ha.out lower 3.5 upper 5.0 solventmask :WAT
> watershed :7.S1P out hb.out lower 3.5 upper 5.0 solventmask :WAT
>
> run
>
> ```
> Also, it is maybe convenient to add a <datasetname> variable in the
> `watershell` command in the following cpptraj version.
>
>
> Best regards,
>
>
>
> XP Chen
>
>
>
>
>
>
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Received on Tue Aug 16 2022 - 05:00:03 PDT
