Dear Prof. Case,
Thanks for your reply.
With "/" , simulation is running as desired.
Best
Jac
On Tue, Apr 20, 2021 at 2:05 PM David A Case <david.case.rutgers.edu> wrote:
> On Mon, Apr 19, 2021, jacob wick wrote:
>
> >&wt
> >type='DUMPFREQ', istep1=50, /
> >&wt
> >type='END',
> >&end
> >DISANG=restraints.dat
>
> Note that in the type='END' namelist, you are using the outdated "&end"
> sigil, rather than the more correct "/". It's possible that this is
> confusing the program.
>
> Along the same lines look at the output before this message:
>
> > "RESTRAINTS:
> > No valid redirection requests found
> > ** No restraint defined **"
>
> Did it report correctly on the weight change commands?
>
> >1. Am I using a correct approach to achieve no interaction between M1 and
> >I1 during the course of simulations?
>
> We don't know what you are trying to achieve, or how you plan to use the
> results of the simulation. It would be better to say that you are trying
> to
> keep I1 and M1 apart from each other: they will still interact, and Coulomb
> forces can go a long way.
>
> ....dac
>
>
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Received on Thu Apr 22 2021 - 14:30:02 PDT
