Hi,
at some points in the code as it is currently implemented, it is necessary
to multiply some energies by 1/lambda and 1/(1-lambda). That is why you
cant run at 0 and 1 exactly. The code prevents values of lambda <0.01 and
>0.99 to avoid numerical errors from this scaling.
I plan to remove this limitation by a partial rewrite soon, but have no
fixed date on that yet.
Regards,
Thomas
On Fri, February 5, 2010 3:49 pm, Hugh Heldenbrand wrote:
> Hello Amber Listserv-
>
> Can anyone tell me why the softcore potentials code does not allow
> lambda values of 0 or 1?
>
> (copied from output file):
>
> Softcore potentials cannot be used with clambda < 0.01 or > 0.99
>
> *** input error(s)
>
> -Hugh Heldenbrand
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Feb 07 2010 - 02:30:02 PST
