Hi,
You are missing ‘&’ (and) in your mask expressions:
:1-500!.H=
Should be:
:1-500&!.H=
Hope this helps,
-Dan
On Wed, Feb 24, 2021 at 6:07 AM Richard Kullmann <
Richard.Kullmann.mpikg.mpg.de> wrote:
> Hi all,
>
> I am trying to use the minimum distance between ligand and receptor to
> filter out frames using CPPTRAJ. Here is my code:
>
> parm ../../protein_sugar_big_grafm_5p.2101.001.parm7
> trajin ../remd_2101.1.mdcrd.001
> trajin ../remd_2601.1.mdcrd.001
> trajin ../remd_0302.1.mdcrd.001
> trajin ../remd_1102.1.mdcrd.001
> trajin ../remd_1702.1.mdcrd.001
> strip :WAT
> autoimage
> rms fit :1-500
> nativecontacts :1-500!.H= :501-503!.H= name d1 mindist out mindist.1.dat
> filter d1[mindist] min 0 max 4.5 out filter.1.dat
> trajout remd_combine_binding.1702.1.nc
> run
> quit
>
> Here I get the following Error:
>
> 2: [nativecontacts :1-500!.H= :501-503!.H= name d1 mindist out
> mindist.1.dat]
> Error: Mask stack is not empty.
>
> Then the nativecontacts analysis is skipped.
> How do I solve this issue?
>
> Thank you very much in advance.
>
> Best regards,
>
> Richard
>
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Received on Wed Feb 24 2021 - 04:30:02 PST
