On Thu, May 18, 2017, liu junjun wrote:
> I figure out there is a bug for xmin with ibelly turned on. The RMS should
> be calculated as:
> sqrt( force*force / number_of_moving_atoms )
> but in the current code the RMS is calculated as:
> sqrt( force*force / number_of_total_atoms )
>
> So xmin is not really converged as it reports. This bug might be fixed by
> adding the following one line code at line 1148 of lmod.F90, right after
> the code "forces(1:3*nrp) = 1.d0":
> if (ibelly .eq. 1) call bellyf(nrp,ix(ibellygp),forces)
>
Thanks for the report. The "xminC" code indeed computes the number of
moving atoms in an unintuitive way. Your fix looks like it should work,
and we will do some testing on it.
....regards...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 29 2017 - 13:30:02 PDT
