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 - 02:30:05 PDT
