On Fri, Mar 02, 2018, Lenz, Stefan wrote:
> forrtl: severe (19): invalid reference to variable in NAMELIST input, unit
> 33, file ~/temp/test.restraint, line 31, position 6
This is pretty specific: did you look at line 31, position 6 in the
test.restraint file? It's a little hard to count lines from you email,
but I think it's about here:
> Here is my restraint file (test.restraint):
>
> # test run
> &rst
> iat=-1,-1,-1,-1, iresid=1,
....
> grnam3(1)=O5',
^
Unlike sander, pmemd doesn't have a grnam3 variable, and I don't think it
supports COM restraints for angles or dihedrals.
....dac
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Received on Sat Mar 03 2018 - 06:30:03 PST
