Thanks David,
I did not realize pmemd did not support COM restraints for dihedrals and
angles.
I did check the line and position - but I thought perhaps there was syntax
I was missing specific to pmemd. You are correct and that is where the
error points to.
When I remove the grnam3 and granm4 variables the input file is parsed fine
by pmemd.
Stefan
On Sat, Mar 3, 2018 at 7:07 AM David A Case <david.case.rutgers.edu> wrote:
> 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
