On Tue, Oct 08, 2013, Sourav Purohit wrote:
>
> I am using the following restraint file to restrain a dihedral and two
> distances.
>
>
> &rst
> iat=393,399,239,234,
> r1=-30.0, r2=150.0, r3=150.0, r4=320.0,
> rk2=300.0, rk3=300.0,
> &end
>
> &rst
> iat= -1, -1,
Very wild guess: try removing the dihedral restraint (just as a test, for
a short simulation). Does the error go away? If it does, do things work if
you put the dihedral restraint *after* the distance restraint?
>
> *"PMEMD only supports atom groups in distance restraints!*
> *Please use SANDER instead!"*
In spite of previous comments, your input looks like it satisfies this
message: you are not using groups for anything other than distance restraints.
But the wording of the message is ambiguous.
...dac
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Received on Tue Oct 08 2013 - 13:00:04 PDT
