>
> Can you say more about "crashes"? There don't seem to be any error
> messages.
> Is there any other indication at the terminal about what happened?
>
With crash I meant that leap halts where I showed, with zero byte
.parm7/.rst7. Nothing on terminal more than on log. I am trying different
leap and frcmod options, particularly as to
set MOL head /tail/connect
and
bond unit ... (of MOL to unit)
I also tried to rename atom type N* -> NN throughout, at no avail.
There is something - might well be trivial - that escapes my attention.
Hope to come here soon with more specific questions, if not the solution.
thanks
francesco
On Fri, Dec 19, 2014 at 2:05 PM, David A Case <case.biomaps.rutgers.edu>
wrote:
> On Thu, Dec 18, 2014, Francesco Pietra wrote:
>
> > However, leap crashes after loading the impropers of MOL.
>
> Can you say more about "crashes"? There don't seem to be any error
> messages.
> Is there any other indication at the terminal about what happened?
>
> >
> > To the extent that it might be relevant, notice that even though leap
> does
> > not complain any more about atom type N* in the syntax "N*", impropers
> > involving "N*" were not built.
>
> LEaP only builds impropers if there are corresponding entries in the loaded
> parameter sets. Double check that this is the case (assuming you want
> those
> impropers).
>
> >
> > I wonder whether N* should be rewritten as "N*" also in the frcmod file,
> > other that (as I did) in the script to leap, for example ipropers
>
> No.
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 19 2014 - 13:00:02 PST
