On Fri, Jul 09, 2021, 王维 wrote:
>Hold lipid fixed
>10.0 ! Force constant (kcal/(mol Angstroms^2))
>RES 1 384 ! Choose residues
>END
>END ! End GROUP input
Leave out the comments (starting with "!") The old group input cards don't
allow Fortran-style comments.
(Tutorial folks: this input should probably be converted to the
restraintmask/restraint_wt format in the &cntrl namelist.)
....dac
>>> ----- READING GROUP 1; TITLE:
>>> Hold lipid fixed
>>>
>>> GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
>>> rfree: Error decoding variable 4 2 from:
>>> RES 1 384 !
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Received on Fri Jul 09 2021 - 05:00:02 PDT
